Crystallography Open Database

Information card for entry 4316562

Preview

Coordinates	4316562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H27 N4 O3 Re
Calculated formula	C48 H27 N4 O3 Re
SMILES	c12cnc3c(c4ccc5C(=c6ccc7=C(c8ccc(C=1c1ccccc1)n8[Re](c(c23)n45)(n67)(C#[O])(C#[O])C#[O])c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	N-Heterocyclic Carbene Embedded in an N-Confused Porphyrin Framework
Authors of publication	Motoki Toganoh; Takayoshi Hihara; Hiroyuki Furuta
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	8182 - 8184
a	12.436 ± 0.014 Å
b	13.465 ± 0.009 Å
c	14.083 ± 0.016 Å
α	64.3 ± 0.06°
β	86.16 ± 0.08°
γ	63.52 ± 0.06°
Cell volume	1879 ± 4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1026
Residual factor for significantly intense reflections	0.0816
Weighted residual factors for significantly intense reflections	0.2109
Weighted residual factors for all reflections included in the refinement	0.2492
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179245 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/65.	4316562.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316562.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316562.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' ) &	4316562.cif
9774	2011-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4316562 via cif-deposit CGI script.	4316562.cif