Crystallography Open Database

Information card for entry 1519177

1519176 << 1519177 >> 1519178

Preview

Coordinates	1519177.cif

Structure parameters

Formula	C24 H15 Cl Fe O2
Calculated formula	C24 H1.61 Cl Fe O2
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]6(c2ccc3c(c2)C(=O)c2c(C3=O)cc(Cl)cc2)[cH]8[cH]7[cH]51
Title of publication	C25H15ClFeO2
Authors of publication	Butler, Ian R.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1997
Pages of publication	1039
a	7.594 ± 0.003 Å
b	15.177 ± 0.0012 Å
c	31.13 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	3588 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.3225
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0572
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	0.465
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.	1519177.cif
135493	2015-05-04	cif/ Adding structures of 1519177 via cif-deposit CGI script.	1519177.cif