Crystallography Open Database

Information card for entry 7046005

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Structure parameters

Formula	C29 H33 Cl2 N2 O P S2
Calculated formula	C29 H33 Cl2 N2 O P S2
Title of publication	Homolytic cleavage of Lawesson's reagent: N-heterocyclic carbene complexes of ArPS<sub>2</sub> (Ar = 4-CH<sub>3</sub>O-C<sub>6</sub>H<sub>4</sub>).
Authors of publication	Soleimani, Ebrahim; Robertson, Katherine N.; Pye, Cory C.; Clyburne, Jason A. C.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	18
Pages of publication	6299 - 6303
a	14.3251 ± 0.0003 Å
b	13.4264 ± 0.0003 Å
c	15.3146 ± 0.0003 Å
α	90°
β	99.177 ± 0.001°
γ	90°
Cell volume	2907.82 ± 0.11 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.046
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7046005.cif
229877	2019-11-17	cif/ Updating files of 7046005, 7046006 Original log message: Adding full bibliography for 7046005--7046006.cif.	7046005.cif
207288	2018-04-11	cif/ Adding structures of 7046005, 7046006 via cif-deposit CGI script.	7046005.cif