Crystallography Open Database

Information card for entry 1519166

1519165 << 1519166 >> 1519167

Preview

Coordinates	1519166.cif

Structure parameters

Formula	C34 H28 Fe P2
Calculated formula	C34 H28 Fe P2
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]49P(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[c]81P(c1ccccc1)c1ccccc1
Title of publication	C34H28FeP2
Authors of publication	Butler, Ian. R.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1996
Pages of publication	760
a	8.6164 ± 0.0004 Å
b	18.419 ± 0.002 Å
c	8.7071 ± 0.0007 Å
α	90°
β	101.283 ± 0.011°
γ	90°
Cell volume	1355.2 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0706
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for all reflections	0.1176
Weighted residual factors for significantly intense reflections	0.0992
Goodness-of-fit parameter for all reflections	0.909
Goodness-of-fit parameter for significantly intense reflections	1.058
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.	1519166.cif
135482	2015-05-04	cif/ Adding structures of 1519166 via cif-deposit CGI script.	1519166.cif