Crystallography Open Database

Information card for entry 1519154

1519153 << 1519154 >> 1519155

Preview

Coordinates	1519154.cif

Structure parameters

Formula	C24 H16 Fe N2 O4 W
Calculated formula	C24 H16 Fe N2 O4 W
SMILES	[W]1([n]2c([c]34[Fe]56789%10%11([cH]%12[cH]5[cH]6[cH]7[cH]8%12)[cH]3[cH]9[cH]%10[cH]4%11)cccc2c2[n]1cccc2)(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	C24H16FeN2O4W
Authors of publication	Butler, I. R.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1995
Pages of publication	755
a	11.732 ± 0.003 Å
b	16.0425 ± 0.0015 Å
c	12.2877 ± 0.0013 Å
α	90°
β	113.566 ± 0.01°
γ	90°
Cell volume	2119.8 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0439
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for all reflections	0.0852
Weighted residual factors for significantly intense reflections	0.0833
Goodness-of-fit parameter for all reflections	1.023
Goodness-of-fit parameter for significantly intense reflections	1.106
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.	1519154.cif
135466	2015-04-30	cif/ Adding structures of 1519154 via cif-deposit CGI script.	1519154.cif