Crystallography Open Database

Information card for entry 1520470

1520469 << 1520470 >> 1520471

Preview

Coordinates	1520470.cif

Structure parameters

Formula	C17 H15 Br Cl N2 O3 Re
Calculated formula	C17 H15 Br Cl N2 O3 Re
SMILES	[Re]1(Cl)([n]2ccccc2c2[n]1cc(cc2)CCCCBr)(C#[O])(C#[O])C#[O]
Title of publication	C17H15BrClN2O3Re
Authors of publication	Fletcher, Nicholas C.; Montgomery, Heather; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2010
Pages of publication	1260
a	8.5959 ± 0.0002 Å
b	13.7519 ± 0.0004 Å
c	15.1599 ± 0.0005 Å
α	90°
β	92.572 ± 0.002°
γ	90°
Cell volume	1790.25 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.0441
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.0774
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
176428 (current)	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.	1520470.cif
138991	2015-06-09	cif/ Adding structures of 1520470 via cif-deposit CGI script.	1520470.cif