Crystallography Open Database

Information card for entry 4314041

Preview

Coordinates	4314041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H58 B Li O2 P2
Calculated formula	C34 H58 B Li O2 P2
SMILES	[Li]1([P](C[B](c2ccccc2)(c2ccccc2)C[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)([O]1CCCC1)[O]1CCCC1
Title of publication	Bis(phosphino)borates: A New Family of Monoanionic Chelating Phosphine Ligands
Authors of publication	J. Christopher Thomas; Jonas C. Peters
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	5055 - 5073
a	11.3226 ± 0.0009 Å
b	15.4574 ± 0.0012 Å
c	20.5142 ± 0.0016 Å
α	90°
β	94.704 ± 0.001°
γ	90°
Cell volume	3578.3 ± 0.5 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0776
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.361
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
179209 (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 4/31/40.	4314041.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4314041.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314041.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' ) &	4314041.cif
7113	2011-01-13	../uploads/cif-deposit/cod/cif Adding structures of 4314041 via cif-deposit CGI script.	4314041.cif