Crystallography Open Database

Information card for entry 4334450

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Structure parameters

Formula	C42 H57 O P3 S3
Calculated formula	C42 H57 O P3 S3
SMILES	S=P(c1ccc2c3c(ccc(P(=S)(C(C)C)C(C)C)c13)CC2)(C(C)C)c1ccc2c3c(ccc(P(=S)(C(C)C)C(C)C)c13)CC2.O=C(C)C
Title of publication	Synthetic, Structural, NMR, and Computational Study of a Geminally Bis(peri-substituted) Tridentate Phosphine and Its Chalcogenides and Transition-Metal Complexes
Authors of publication	Matthew J. Ray; Rebecca A. M. Randall; Kasun S. Athukorala Arachchige; Alexandra M. Z. Slawin; Michael Bühl; Tomas Lebl; Petr Kilian
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4346 - 4359
a	16.969 ± 0.005 Å
b	13.057 ± 0.003 Å
c	20.051 ± 0.006 Å
α	90°
β	111.872 ± 0.006°
γ	90°
Cell volume	4123 ± 2 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.1313
Weighted residual factors for all reflections included in the refinement	0.3311
Goodness-of-fit parameter for all reflections included in the refinement	1.281
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4334450.cif
179447	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/44.	4334450.cif
100277	2014-02-04	cif/ Adding structures of 4334450 via cif-deposit CGI script.	4334450.cif