Crystallography Open Database

Information card for entry 4088851

Preview

Coordinates	4088851.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H41 Cl2 N4 Rh S
Calculated formula	C53 H40 Cl2 N4 Rh S
Title of publication	Base-Promoted, Aerobic, and Regioselective Carbon‒Hydrogen Bond Activation of Thiophene with Group 9 Metalloporphyrins
Authors of publication	Yang, Wu; Zhang, Haojie; Li, Liuxiao; Tam, Chun Meng; Feng, Shiyu; Wong, Ka Lai; Lai, Wai Yan; Ng, Sheung Hei; Chen, Chen; Chan, Kin Shing
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	19
Pages of publication	3295
a	9.4863 ± 0.0004 Å
b	14.4891 ± 0.0005 Å
c	16.7008 ± 0.0006 Å
α	66.9469 ± 0.0017°
β	88.931 ± 0.002°
γ	82.2159 ± 0.0019°
Cell volume	2091.23 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.046
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
237856 (current)	2019-11-24	cif/ Adding structures of 4088851 via cif-deposit CGI script.	4088851.cif