Crystallography Open Database

Information card for entry 1519821

1519820 << 1519821 >> 1519822

Preview

Coordinates	1519821.cif
External links	PubChem

Structure parameters

Formula	C32 H31 B N2 O2
Calculated formula	C32 H31 B N2 O2
SMILES	C(=O)(N(C)C)O[n+]1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	C32H31BN2O2
Authors of publication	Tomkinson, N.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	323
a	9.3182 ± 0.0001 Å
b	15.1558 ± 0.0002 Å
c	18.9653 ± 0.0002 Å
α	90°
β	99.587 ± 0.001°
γ	90°
Cell volume	2640.96 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519821.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.	1519821.cif
137123	2015-05-21	cif/ Adding structures of 1519821 via cif-deposit CGI script.	1519821.cif