Crystallography Open Database

Information card for entry 1519155

1519154 << 1519155 >> 1519156

Preview

Coordinates	1519155.cif

Structure parameters

Formula	C24 H16 Cr Fe N2 O4
Calculated formula	C24 H16 Cr Fe N2 O4
SMILES	[Cr]1([n]2c([c]34[cH]5[Fe]6789%10%113([cH]3[cH]6[cH]7[cH]8[cH]93)[cH]5[cH]%10[cH]4%11)cccc2c2[n]1cccc2)(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	C24H16CrFeN2O4
Authors of publication	Butler, Ian. R.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1995
Pages of publication	756
a	12.779 ± 0.003 Å
b	13.0204 ± 0.0015 Å
c	12.8041 ± 0.0013 Å
α	90°
β	94.119 ± 0.01°
γ	90°
Cell volume	2124.9 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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 all reflections	0.0475
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for all reflections	0.0956
Weighted residual factors for significantly intense reflections	0.0943
Goodness-of-fit parameter for all reflections	1.016
Goodness-of-fit parameter for significantly intense reflections	1.11
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519155.cif
135467	2015-04-30	cif/ Adding structures of 1519155 via cif-deposit CGI script.	1519155.cif