Crystallography Open Database

Information card for entry 1519171

1519170 << 1519171 >> 1519172

Preview

Coordinates	1519171.cif

Structure parameters

Formula	C25 H20 Fe2 S5
Calculated formula	C25 H20 Fe2 S5
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[C@H]1SC2SC(=S)SC=2S[C@@H]1[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]5[cH]6[cH]7[cH]81.[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[C@@H]1SC2SC(=S)SC=2S[C@H]1[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	C25H20Fe2S5
Authors of publication	Underhill, Allan E.; Hibbs, Dai E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1996
Pages of publication	790
a	15.6 ± 0.002 Å
b	10.877 ± 0.001 Å
c	13.193 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2238.6 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for all reflections	0.064
Weighted residual factors for significantly intense reflections	0.0607
Goodness-of-fit parameter for all reflections	0.975
Goodness-of-fit parameter for significantly intense reflections	1.092
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.	1519171.cif
135487	2015-05-04	cif/ Adding structures of 1519171 via cif-deposit CGI script.	1519171.cif