Crystallography Open Database

Information card for entry 2311671

Preview

Coordinates	2311671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H54 Co N2 O4 P2 S4
Calculated formula	C46 H54 Co N2 O4 P2 S4
SMILES	c1cc(c(c[n]1[Co]12([n]3ccc(c(c3)C)C)(SP(=[S]2)(Oc2cc(cc(c2)C)C)Oc2cc(C)cc(C)c2)SP(=[S]1)(Oc1cc(C)cc(c1)C)Oc1cc(C)cc(C)c1)C)C
Title of publication	Synthesis and structural elucidation of new complexes of 2,4- and 3,5-dimethyl diphenyldithiophosphates with cobalt(II).
Authors of publication	Kumar, Sandeep; Khajuria, Ruchi; Jassal, Amanpreet Kaur; Hundal, Maninder S.; Pandey, Sushil K.
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2015
Journal volume	71
Journal issue	Pt 2
Pages of publication	221 - 227
a	8.0404 ± 0.0007 Å
b	16.3777 ± 0.0013 Å
c	18.9182 ± 0.0014 Å
α	90°
β	98.074 ± 0.004°
γ	90°
Cell volume	2466.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0525
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	0.928
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
246077 (current)	2019-12-26	cif/ Adding structures of 2311669, 2311670, 2311671, 2311672 via cif-deposit CGI script.	2311671.cif