Crystallography Open Database

Information card for entry 7104903

Preview

Coordinates	7104903.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,3a,8-triphenyl-3a,8-dihydro-1-thia-8a- phosphacyclopenta(a)indene P-(pentacarbonyl)tungsten
Chemical name	2,3a,8-triphenyl-3a,8-dihydro-1-thia-8a-phosphacyclopenta[a]indene P-(pentacarbonyl)tungsten
Formula	C33 H21 O5 P S W
Calculated formula	C33 H21 O5 P S W
SMILES	[W]([P@@]12SC(=C[C@@]1(c1ccccc1[C@H]2c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].[W]([P@]12SC(=C[C@]1(c1ccccc1[C@@H]2c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Different thermal reactivity of a 1,2-thiaphospholo[a]phosphirane in free and metal carbonyl complexed form
Authors of publication	Jikyo, Tamaki; Maas, Gerhard
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	22
Pages of publication	2794 - 2795
a	8.8753 ± 0.0016 Å
b	10.701 ± 0.002 Å
c	30.832 ± 0.005 Å
α	90°
β	92.81 ± 0.02°
γ	90°
Cell volume	2924.7 ± 0.9 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0816
Goodness-of-fit parameter for all reflections included in the refinement	0.977
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209785 (current)	2018-08-16	cif/7/ Updating bibliography in entries 7104903-7104904, 7113469-7113470. Marking entries 7113469-7113470 as duplicates of entries 7104903-7104904.	7104903.cif
180153	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/49.	7104903.cif
106525	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to those Chem. Comm. structure descriptions that did not have it before and that could be matched unambiguously. Unambiguously means: a) journal name is "like 'Chem%Com%'" in SQl parlour b) first author's last name is the same in COD and in PubMed b) publication year and first page are the same in COD and in PubMed database. The commands to change these files where: awk '{print $1, $2}' outputs/join-dois.tab \ \| xargs -i sh -c ' CODID=$(echo {} \| awk "{print \$1}"); DOI=$(echo {} \| awk "{print \$2}"); CODFILE=$(echo $CODID \| codid2file); if ! grep -q _journal_paper_doi $CODFILE; then ( set -x; echo _journal_paper_doi $DOI >> $CODFILE ); else echo $CODID already has DOI; fi' Some files that did not had new-line at the end had to be fixed afterwards (in the ~/struct/cod/cif/7 directory, a COD working copy): svn st \ \| awk '{print $2}' \ \| xargs cifparse -q 2> /dev/null \ \| awk -F"'" '{print $2}' \ \| xargs perl -i -pe 's/_journal_paper_doi/\n_journal_paper_doi/' The working copy containing 'outputs/join-dois.tab' was: Path: /home/saulius/struct/xyz-extraction/dois/chem-comm-refetched-from-pubmed URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/dois/chem-comm-refetched-from-pubmed Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2871 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2871 Last Changed Date: 2014-03-15 11:18:46 +0200 (Sat, 15 Mar 2014) Three conflicts in files 10/81/7108128.cif, 10/81/7108130.cif and 10/99/7109903.cif were resolved manually.	7104903.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7104903.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7104903.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7104903.cif
841	2009-11-13	cif/7/ Adding files for the Chem-Comm-2003_18-22/ deposition.	7104903.cif