Crystallography Open Database

Information card for entry 4503714

Preview

Coordinates	4503714.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Mn N10 S2
Calculated formula	C20 H16 Mn N10 S2
SMILES	c1([n](cc[nH]1)[Mn](N=C=S)([n]1c([nH]cc1)/N=N/c1ccccc1)N=C=S)/N=N/c1ccccc1
Title of publication	Molecular to Supramolecular Structure: Influence of Coordination Environment in Azo-dye Complexes
Authors of publication	Pramanik, Avijit; Das, Gopal
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	8
Pages of publication	3107
a	14.7423 ± 0.0004 Å
b	11.6833 ± 0.0003 Å
c	14.3886 ± 0.0004 Å
α	90°
β	113.668 ± 0.002°
γ	90°
Cell volume	2269.82 ± 0.11 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0893
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
179572 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/37.	4503714.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503714.cif
41726	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503714, 4503715, 4503716, 4503717, 4503718, 4503719, 4503720 via cif-deposit CGI script.	4503714.cif