Crystallography Open Database

Information card for entry 2231243

Preview

Structure parameters

Chemical name	2-(4-Chlorophenyl)naphtho[1,8-<i>de</i>][1,3,2]diazaborinane
Formula	C16 H12 B Cl N2
Calculated formula	C16 H12 B Cl N2
SMILES	Clc1ccc(cc1)B1Nc2cccc3cccc(N1)c23
Title of publication	2-(4-Chlorophenyl)naphtho[1,8-<i>de</i>][1,3,2]diazaborinane
Authors of publication	Akerman, Matthew P.; Robinson, Ross S.; Slabber, Cathryn A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	8
Pages of publication	o1873
a	4.7165 ± 0.0002 Å
b	10.2815 ± 0.0004 Å
c	13.5711 ± 0.0006 Å
α	90°
β	96.555 ± 0.004°
γ	90°
Cell volume	653.8 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
201979 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2231243.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2231243.cif
120072	2014-07-11	Adding DOIs to range 2 structures.	2231243.cif
27157	2011-09-29	../uploads/cif-deposit/cod/cif Adding structures of 2231243 via cif-deposit CGI script.	2231243.cif