Crystallography Open Database

Information card for entry 4111793

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Structure parameters

Formula	C37 H45 P S
Calculated formula	C37 H45 P S
SMILES	S1C(=Pc2c(cc(cc2C(C)(C)C)C(C)(C)C)C(C)(C)C)C=CC1=C(c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	Phosphaquinomethane and Phosphathienoquinomethanes, and Their Anion Radicals
Authors of publication	Fumiki Murakami; Shigeru Sasaki; Masaaki Yoshifuji
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	8926 - 8927
a	10.595 ± 0.006 Å
b	18.095 ± 0.004 Å
c	16.82 ± 0.003 Å
α	90°
β	96.04 ± 0.02°
γ	90°
Cell volume	3207 ± 2 Å³
Cell temperature	125.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for all reflections included in the refinement	0.0478
Goodness-of-fit parameter for all reflections included in the refinement	1.342
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4111793.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4111793.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111793.cif
63398	2012-07-27	cif/ Adding structures of 4111793 via cif-deposit CGI script.	4111793.cif