Crystallography Open Database

Information card for entry 4314664

Preview

Coordinates	4314664.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H46 Cl5 N O5 P2 Pd
Calculated formula	C43 H46 Cl5 N O5 P2 Pd
SMILES	[Pd]12([P](c3ccccc3)(c3ccccc3)[C@@H](O)CC[P]1(c1ccccc1)c1ccccc1)[N]([C@@H](c1c2ccc2ccccc12)C)(C)C.ClCCl.ClCCl.Cl(=O)(=O)(=O)[O-]
Title of publication	Asymmetric Synthesis of Functionalized 1,3-Diphosphines via Chiral Palladium Complex Promoted Hydrophosphination of Activated Olefins
Authors of publication	Mingjun Yuan; Na Zhang; Sumod A. Pullarkat; Yongxin Li; Fengli Liu; Phuong-Tu Pham; Pak-Hing Leung
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	989 - 996
a	9.6961 ± 0.0004 Å
b	10.1443 ± 0.0004 Å
c	22.3638 ± 0.0009 Å
α	90°
β	91.964 ± 0.002°
γ	90°
Cell volume	2198.41 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0499
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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
179224 (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 4/31/46.	4314664.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314664.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314664.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' ) &	4314664.cif
7807	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314664 via cif-deposit CGI script.	4314664.cif