Crystallography Open Database

Information card for entry 1519163

1519162 << 1519163 >> 1519164

Preview

Coordinates	1519163.cif

Structure parameters

Formula	C48 H51 Co N3 P3 S3
Calculated formula	C48 H51 Co N3 P3 S3
SMILES	[Co]123(SC(=N\CCC)/[P]1(c1ccccc1)c1ccccc1)(SC(=N\CCC)/[P]2(c1ccccc1)c1ccccc1)SC(P(c1ccccc1)c1ccccc1)=[N]3CCC
Title of publication	C48H51CoN3P3S3
Authors of publication	Dilworth, Jon R.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1996
Pages of publication	1204
a	16.858 ± 0.017 Å
b	15.233 ± 0.004 Å
c	17.784 ± 0.009 Å
α	90°
β	99.6 ± 0.03°
γ	90°
Cell volume	4503 ± 5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2091
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	0.482
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.	1519163.cif
135479	2015-05-04	cif/ Adding structures of 1519163 via cif-deposit CGI script.	1519163.cif