Crystallography Open Database

Information card for entry 1520330

1520329 << 1520330 >> 1520331

Preview

Coordinates	1520330.cif
External links	PubChem

Structure parameters

Formula	C80 H84 Br3 La O8 P4
Calculated formula	C80 H84 Br3 La O8 P4
SMILES	c1cccc(P(=[O][La]([O]=P(c2ccccc2)(c2ccccc2)c2ccccc2)([O]=P(c2ccccc2)(c2ccccc2)c2ccccc2)(Br)(Br)[O]=P(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)c1.OCC.[Br-].CCO.CCO.CCO
Title of publication	C80H84Br3LaO8P4
Authors of publication	Platt, Andrew; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	1236
a	14.6651 ± 0.0005 Å
b	17.6331 ± 0.0007 Å
c	30.0183 ± 0.0011 Å
α	90°
β	97.668 ± 0.001°
γ	90°
Cell volume	7693.1 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.1035
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.1397
Weighted residual factors for all reflections included in the refinement	0.1574
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520330.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.	1520330.cif
138325	2015-06-05	cif/ Adding structures of 1520330 via cif-deposit CGI script.	1520330.cif