Crystallography Open Database

Information card for entry 1520373

1520372 << 1520373 >> 1520374

Preview

Coordinates	1520373.cif

Structure parameters

Formula	C19 H26 B6 O13.5 P
Calculated formula	C19 H25 B6 O13.4995 P
SMILES	[B]12(OB(O)OB(O)O2)OB(O)OB(O1)O.C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.B(O)(O)O.O
Title of publication	C19H21B6O13.5P
Authors of publication	Beckett, Michael A.; Timmis, James; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	702
a	10.1076 ± 0.001 Å
b	13.0403 ± 0.001 Å
c	20.626 ± 0.0015 Å
α	84.364 ± 0.005°
β	82.811 ± 0.004°
γ	76.492 ± 0.004°
Cell volume	2615.9 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1042
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.1527
Weighted residual factors for all reflections included in the refinement	0.173
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
279817 (current)	2022-12-09	cif/1 Fixing some Z values and formulae	1520373.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.	1520373.cif
138376	2015-06-05	cif/ Adding structures of 1520373 via cif-deposit CGI script.	1520373.cif