Crystallography Open Database

Information card for entry 1517920

Preview

Coordinates	1517920.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-(1-naphthyl)-4a,8a-azaboranaphthalene
Formula	C18 H14 B N
Calculated formula	C18 H14 B N
SMILES	N12B(C(=CC=C1)c1cccc3ccccc13)C=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	7.3708 ± 0.0008 Å
b	28.754 ± 0.003 Å
c	12.9255 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2739.4 ± 0.5 Å³
Cell temperature	446 ± 2 K
Ambient diffraction temperature	446 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2202
Residual factor for significantly intense reflections	0.1417
Weighted residual factors for significantly intense reflections	0.3326
Weighted residual factors for all reflections included in the refinement	0.3889
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	1517920.cif
124605	2014-10-06	cif/ Adding structures of 1517920 via cif-deposit CGI script.	1517920.cif