Crystallography Open Database

Information card for entry 7711453

Preview

Coordinates	7711453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H48 Co N2 O2 S2
Calculated formula	C40 H48 Co N2 O2 S2
SMILES	[Co]1234(Sc5c(N4c4cc(cc(c4O2)C(C)(C)C)C(C)(C)C)cccc5)Sc2c(N3c3cc(cc(c3O1)C(C)(C)C)C(C)(C)C)cccc2
Title of publication	Where is the Unpaired-Electron Density? A Combined Experimental and Theoretical Finding on Geometric and Electronic Structures of Co(III) and Mn(IV) Complexes of Unsymmetrical Non-innocent Pincer ONS Ligand
Authors of publication	Mukherjee, Chandan; Sarkar, Prasenjit; Sarmah, Amrit
Journal of publication	Dalton Transactions
Year of publication	2022
a	10.2996 ± 0.0005 Å
b	13.3878 ± 0.0008 Å
c	13.7436 ± 0.0008 Å
α	85.804 ± 0.005°
β	83.91 ± 0.004°
γ	80.738 ± 0.005°
Cell volume	1856.79 ± 0.18 Å³
Cell temperature	100.01 ± 0.11 K
Ambient diffraction temperature	100.01 ± 0.11 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	0.0548
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
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
278534 (current)	2022-10-12	cif/ Adding structures of 7711453, 7711454 via cif-deposit CGI script.	7711453.cif