Crystallography Open Database

Information card for entry 4123425

Preview

Coordinates	4123425.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H24 N2 O
Calculated formula	C30 H24 N2 O
SMILES	O(c1ccc(/N=C(/c2c(c(ccc2)C#N)C(=C\c2ccccc2)/c2ccccc2)C)cc1)C
Title of publication	C-h activation/functionalization catalyzed by simple, well-defined low-valent cobalt complexes.
Authors of publication	Fallon, Brendan J.; Derat, Etienne; Amatore, Muriel; Aubert, Corinne; Chemla, Fabrice; Ferreira, Franck; Perez-Luna, Alejandro; Petit, Marc
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	7
Pages of publication	2448 - 2451
a	9.3127 ± 0.0003 Å
b	9.9133 ± 0.0003 Å
c	13.4051 ± 0.0003 Å
α	78.804 ± 0.002°
β	81.019 ± 0.002°
γ	72.871 ± 0.002°
Cell volume	1153.68 ± 0.06 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 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	0.0638
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.1359
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
179036 (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 4/12/34.	4123425.cif
132889	2015-03-04	cif/ Updating files of 4123423, 4123424, 4123425, 4123426, 4123427, 4123428, 4123429 Original log message: Adding full bibliography for 4123423--4123429.cif.	4123425.cif
131658	2015-02-11	cif/ Adding structures of 4123425 via cif-deposit CGI script.	4123425.cif