Crystallography Open Database

Information card for entry 7046006

Preview

Coordinates	7046006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H98 N4 O2 P2 S4
Calculated formula	C75 H98 N4 O2 P2 S4
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	34.664 ± 0.005 Å
b	13.266 ± 0.002 Å
c	15.692 ± 0.003 Å
α	90°
β	105.515 ± 0.002°
γ	90°
Cell volume	6953 ± 2 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1089
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
229877 (current)	2019-11-17	cif/ Updating files of 7046005, 7046006 Original log message: Adding full bibliography for 7046005--7046006.cif.	7046006.cif
207288	2018-04-11	cif/ Adding structures of 7046005, 7046006 via cif-deposit CGI script.	7046006.cif