Crystallography Open Database

Information card for entry 8000190

Preview

Coordinates	8000190.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H30 Co N3 O2 S2
Calculated formula	C15 H30 Co N3 O2 S2
SMILES	[Co]123SC(CC(=O)N2CC(=O)N3CC(S1)(C)C)(C)C.[N+](C)(C)(C)C
Title of publication	Effect of an Asymmetrically Arranged Equatorial Chelate Ring in an Active Site of Nitrile Hydratase
Authors of publication	Yano, Takuma; Wasada-Tsutsui, Yuko; Kajita, Yuji; Shibayama, Tomonori; Funahasi, Yasuhiro; Ozawa, Tomohiro; Masuda, Hideki
Journal of publication	Chemistry Letters
Year of publication	2008
Journal volume	37
Journal issue	1
Pages of publication	66
a	10.9002 ± 0.0005 Å
b	11.9994 ± 0.0005 Å
c	16.2633 ± 0.0009 Å
α	90°
β	95.334 ± 0.001°
γ	90°
Cell volume	2117.96 ± 0.18 Å³
Cell temperature	173.1 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 significantly intense reflections	0.0573
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.269
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176466 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8000190.cif
94324	2014-01-22	cif/ Adding structures of 8000190 via cif-deposit CGI script.	8000190.cif