Crystallography Open Database

Information card for entry 1519869

1519868 << 1519869 >> 1519870

Preview

Coordinates	1519869.cif
External links	PubChem

Structure parameters

Formula	C19 H18 B N O
Calculated formula	C19 H18 B N O
SMILES	C1Cc2cccc[n]2[B](c2ccccc2)(c2ccccc2)O1
Title of publication	2-(2-Ethoxy)pyridine diphenylborinate
Authors of publication	Beckett, Michael A.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	265
a	14.2194 ± 0.0003 Å
b	10.2937 ± 0.0002 Å
c	20.6731 ± 0.0005 Å
α	90°
β	95.272 ± 0.001°
γ	90°
Cell volume	3013.13 ± 0.11 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0678
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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.	1519869.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.	1519869.cif
137202	2015-05-22	cif/ Adding structures of 1519869 via cif-deposit CGI script.	1519869.cif