Crystallography Open Database

Information card for entry 1519310

1519309 << 1519310 >> 1519311

Preview

Coordinates	1519310.cif

Structure parameters

Formula	C63 H44 Cl2 Fe
Calculated formula	C63 H44 Cl2 Fe
SMILES	[Fe]12345678([c]9([c]1([c]2([c]3([c]49c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[c]1([cH]8[cH]7[cH]6[cH]51)C#CC12c3c(C(c4c1cccc4)c1c2cccc1)cccc3.ClCCl
Title of publication	C62H42Fe.CH2Cl2
Authors of publication	Richards, Chris J.; Gelbrich, Thomas; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	836
a	10.0902 ± 0.0002 Å
b	16.9073 ± 0.0003 Å
c	28.4041 ± 0.0007 Å
α	97.307 ± 0.001°
β	93.506 ± 0.001°
γ	106.505 ± 0.001°
Cell volume	4584.11 ± 0.17 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1578
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	0.989
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1519310.cif
135660	2015-05-06	cif/ Adding structures of 1519310 via cif-deposit CGI script.	1519310.cif