Crystallography Open Database

Information card for entry 1517918

Preview

Coordinates	1517918.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H7 B I N
Calculated formula	C8 H7 B I N
SMILES	IC1=CC=CN2B1C=CC=C2
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	4.4427 ± 0.0002 Å
b	11.8161 ± 0.0004 Å
c	16.0682 ± 0.0005 Å
α	90°
β	96.147 ± 0.003°
γ	90°
Cell volume	838.66 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 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	0.0266
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0569
Weighted residual factors for all reflections included in the refinement	0.0579
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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.	1517918.cif
124603	2014-10-06	cif/ Adding structures of 1517918 via cif-deposit CGI script.	1517918.cif