Crystallography Open Database

Information card for entry 1519607

1519606 << 1519607 >> 1519608

Preview

Coordinates	1519607.cif

Structure parameters

Formula	C15.33333 H16.33333 Cl O2
Calculated formula	C15.3333 H16.3333 Cl O2
SMILES	C(C)(C)(c1ccc(cc1)O)c1ccc(cc1)O.C(Cl)(Cl)Cl
Title of publication	C46H49Cl3O6
Authors of publication	Butler, Ian R.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2004
Pages of publication	925
a	6.179 ± 0.003 Å
b	17.15 ± 0.007 Å
c	20.284 ± 0.007 Å
α	75.3973 ± 0.0018°
β	89.419 ± 0.002°
γ	84.076 ± 0.002°
Cell volume	2068.7 ± 1.5 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	0.1275
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1477
Weighted residual factors for all reflections included in the refinement	0.1751
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
188564 (current)	2016-11-18	Fixing a few Z values and formulae	1519607.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519607.cif
136215	2015-05-13	cif/ Adding structures of 1519607 via cif-deposit CGI script.	1519607.cif