Crystallography Open Database

Information card for entry 4123530

Preview

Coordinates	4123530.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(13-TMC) cobalt(II) nitrite
Formula	C37 H50 B Co N5 O2
Calculated formula	C37 H50 B Co N5 O2
SMILES	[Co]1234([N]5(CCC[N]1(C)CC[N]2(CC[N]3(CC5)C)C)C)[O]=NO4.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Reactions of Co(III)-Nitrosyl Complexes with Superoxide and Their Mechanistic Insights.
Authors of publication	Kumar, Pankaj; Lee, Yong-Min; Park, Young Jun; Siegler, Maxime A.; Karlin, Kenneth D.; Nam, Wonwoo
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	13
Pages of publication	4284 - 4287
a	14.8446 ± 0.0002 Å
b	9.5407 ± 0.0002 Å
c	24.2172 ± 0.0004 Å
α	90°
β	98.274 ± 0.001°
γ	90°
Cell volume	3394.13 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179037 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/35.	4123530.cif
138200	2015-06-05	cif/ Updating files of 4123530, 4123531, 4123532, 4123533 Original log message: Adding full bibliography for 4123530--4123533.cif.	4123530.cif
134382	2015-03-26	cif/ Adding structures of 4123530 via cif-deposit CGI script.	4123530.cif