Crystallography Open Database

Information card for entry 1517921

Preview

Coordinates	1517921.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Boron nitrogen hydroxide
Formula	C8 H14 B N O
Calculated formula	C8 H14 B N O
SMILES	O[B]12[NH](CC=CC1)CC=CC2
Title of publication	Palladium-catalyzed cross-coupling reactions of 4a,8a-azaboranaphthalene.
Authors of publication	Sun, Feiye; Lv, Lily; Huang, Min; Zhou, Zhaohui; Fang, Xiangdong
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	19
Pages of publication	5024 - 5027
a	12.816 ± 0.001 Å
b	7.3282 ± 0.0006 Å
c	17.716 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1663.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517921.cif
124606	2014-10-06	cif/ Adding structures of 1517921 via cif-deposit CGI script.	1517921.cif