Crystallography Open Database

Information card for entry 4516376

Preview

Coordinates	4516376.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H36 N10 Ni O4 S4
Calculated formula	C50 H36 N10 Ni O4 S4
SMILES	C1(=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N)C#N.C(c1ccc(N(=O)=O)cc1)n1c2ccccc2[n+](c1)Cc1ccccc1.C(c1ccc(N(=O)=O)cc1)n1c2ccccc2[n+](c1)Cc1ccccc1
Title of publication	Significant Role of Supramolecular Interactions on Conformational Modulation of Flexible Organic Cation Receptors in a Metal-Bis(dithiolate) Coordination Complex Matrix
Authors of publication	Kishore, Ravada; Tripuramallu, Bharat Kumar; Das, Samar K.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	9
Pages of publication	4459
a	9.971 ± 0.004 Å
b	11.704 ± 0.005 Å
c	12.074 ± 0.005 Å
α	94.864 ± 0.007°
β	99.788 ± 0.006°
γ	113.324 ± 0.006°
Cell volume	1256.9 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1054
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1343
Weighted residual factors for all reflections included in the refinement	0.1536
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
231275 (current)	2019-11-22	cif/ Adding structures of 4516376 via cif-deposit CGI script.	4516376.cif