Crystallography Open Database

Information card for entry 4106490

Preview

Coordinates	4106490.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 B Cl N4 O6
Calculated formula	C15 H14 B Cl N4 O6
SMILES	Clc1c(N(=O)=O)cc(cc1N(=O)=O)C(=O)OCC.N12B(NC=C2)C=CC=C1
Title of publication	Boron in Disguise: The Parent "Fused" BN Indole
Authors of publication	Eric R. Abbey; Lev N. Zakharov; Shih-Yuan Liu
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	11508 - 11511
a	6.6731 ± 0.0019 Å
b	11.562 ± 0.003 Å
c	11.907 ± 0.003 Å
α	77.83 ± 0.004°
β	76.546 ± 0.004°
γ	80.917 ± 0.004°
Cell volume	867.6 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0736
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1618
Weighted residual factors for all reflections included in the refinement	0.1737
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
178810 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/64.	4106490.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106490.cif
53291	2012-04-19	cif/ Adding structures of 4106490 via cif-deposit CGI script.	4106490.cif