Crystallography Open Database

Information card for entry 1520283

1520282 << 1520283 >> 1520284

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Coordinates	1520283.cif
External links	PubChem

Structure parameters

Formula	C25 H23 B Br O2 P
Calculated formula	C25 H23 B Br O2 P
SMILES	[Br-].c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)Cc1cccc(c1)B(O)O
Title of publication	C31H33O2BBrP
Authors of publication	Tizzard, Graham J.; Hursthouse, Michael B.; Spencer, John
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	1047
a	9.8278 ± 0.0004 Å
b	9.4884 ± 0.0005 Å
c	12.0388 ± 0.0005 Å
α	90°
β	94.74 ± 0.003°
γ	90°
Cell volume	1118.78 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0565
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0846
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
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.	1520283.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.	1520283.cif
137965	2015-06-04	cif/ Adding structures of 1520283 via cif-deposit CGI script.	1520283.cif