Crystallography Open Database

Information card for entry 1519116

1519115 << 1519116 >> 1519117

Preview

Coordinates	1519116.cif

Structure parameters

Formula	C48 H30 N12 S6
Calculated formula	C48 H30 N12 S6
SMILES	[s+]1c(sc(c1C)C)SC.[s+]1c(c(sc1SC)C)C.N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N.N#CC(C#N)=C1C=CC(=C(C#N)C#N)C=C1.N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N
Title of publication	90MZ09 - [C6H9S3][C12H4N4]1.5
Authors of publication	Bryce, Martin R.; Mazid, Muhammed A.; Hursthouse, Michael B.; Lamond, Steven J.
Journal of publication	Crystal Structure Report Archive
Year of publication	1990
Pages of publication	1046
a	8.64 ± 0.001 Å
b	9.94 ± 0.003 Å
c	14.473 ± 0.005 Å
α	72.98 ± 0.05°
β	80.27 ± 0.02°
γ	73.73 ± 0.03°
Cell volume	1135.8 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.2185
Weighted residual factors for all reflections included in the refinement	0.2185
Goodness-of-fit parameter for all reflections included in the refinement	1.504
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519116.cif
135418	2015-04-29	cif/ Adding structures of 1519116 via cif-deposit CGI script.	1519116.cif