Crystallography Open Database

Information card for entry 4104081

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Structure parameters

Formula	C36 H39 N2 O7 P S2
Calculated formula	C36 H39 N2 O7 P S2
SMILES	C(=O)(c1ccc(cc1)OC)N=P(c1ccccc1)(c1ccccc1)c1ccccc1SSC[C@@H](C(=O)OC)NC(=O)C.C(=O)(C)OCC
Title of publication	An Unexpected Bis-ligation of S-Nitrosothiols
Authors of publication	Jiming Zhang; Hua Wang; Ming Xian
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	3854 - 3855
a	10.4365 ± 0.0007 Å
b	17.1594 ± 0.0012 Å
c	20.0884 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3597.5 ± 0.4 Å³
Cell temperature	153 ± 1 K
Ambient diffraction temperature	153 ± 1 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1175
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
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.	4104081.cif
178786	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/40.	4104081.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104081.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104081.cif
28588	2011-10-29	../uploads/cif-deposit/cod/cif Adding structures of 4104081 via cif-deposit CGI script.	4104081.cif