Crystallography Open Database

Information card for entry 4122371

Preview

Coordinates	4122371.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 Cl2 Co N6 O3
Calculated formula	C18 H13 Cl2 Co N6 O3
SMILES	[Co]123(n4cccc4C=[N]1c1cc(Cl)c(Cl)cc1[N]2=Cc1n3ccc1)([N]#CC)ON(=O)=O
Title of publication	Proton-Induced Reactivity of NO(-) from a {CoNO}(8) Complex.
Authors of publication	Rhine, Melody A.; Rodrigues, Andria V.; Urbauer, Ramona J Bieber; Urbauer, Jeffrey L.; Stemmler, Timothy L.; Harrop, Todd C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	36
Pages of publication	12560 - 12563
a	11.086 ± 0.008 Å
b	12.066 ± 0.008 Å
c	14.35 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	1920 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1396
Residual factor for significantly intense reflections	0.0753
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.1406
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
179025 (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 4/12/23.	4122371.cif
124653	2014-10-06	cif/ Updating files of 4122370, 4122371 Original log message: Adding full bibliography for 4122370--4122371.cif.	4122371.cif
121073	2014-08-02	cif/ Adding structures of 4122371 via cif-deposit CGI script.	4122371.cif