Crystallography Open Database

Information card for entry 1517919

Preview

Coordinates	1517919.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Dibromide
Formula	C8 H6 B Br2 N
Calculated formula	C8 H6 B Br2 N
SMILES	BrC1=CC=CN2B1C(=CC=C2)Br
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	8.1251 ± 0.0006 Å
b	10.572 ± 0.0005 Å
c	11.2739 ± 0.0007 Å
α	90°
β	107.185 ± 0.007°
γ	90°
Cell volume	925.18 ± 0.11 Å³
Cell temperature	446 ± 2 K
Ambient diffraction temperature	446 ± 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	0.0643
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	1517919.cif
124604	2014-10-06	cif/ Adding structures of 1517919 via cif-deposit CGI script.	1517919.cif