Crystallography Open Database

Information card for entry 4333296

Preview

Coordinates	4333296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 Fe I N
Calculated formula	C13 H10 Fe I N
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C(=C\C#N)\I)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Preparation, characterization, molecular and electronic structures, TDDFT, and TDDFT/PCM study of the solvatochromism in cyanovinylferrocenes.
Authors of publication	Nemykin, Victor N.; Makarova, Elena A.; Grosland, Jeffrey O.; Hadt, Ryan G.; Koposov, Alexey Y.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	23
Pages of publication	9591 - 9601
a	6.0283 ± 0.0012 Å
b	9.938 ± 0.002 Å
c	20.078 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1202.9 ± 0.4 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
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	0.0432
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for all reflections	0.0767
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0714
Goodness-of-fit parameter for all reflections included in the refinement	0.9984
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4333296.cif
116760	2014-06-13	cif/ Updating files of 4333296, 4333297, 4333298 Original log message: Adding full bibliography for 4333296--4333298.cif.	4333296.cif
98910	2014-01-30	cif/ Adding structures of 4333296 via cif-deposit CGI script.	4333296.cif