Crystallography Open Database

Information card for entry 4027014

Preview

Coordinates	4027014.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H16 B Cl N6 O3 S
Calculated formula	C30 H16 B Cl N6 O3 S
SMILES	Clc1ccc(S(=O)(=O)O[B]23n4c5N=c6n3c(=Nc3[n]2c(=Nc4c2c5cccc2)c2ccccc32)c2ccccc62)cc1
Title of publication	Pseudohalides of Boron Subphthalocyanine
Authors of publication	Andrew S. Paton; Graham E. Morse; David Castelino; Timothy P. Bender
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2531 - 2536
a	8.6104 ± 0.0003 Å
b	12.0076 ± 0.0004 Å
c	12.6012 ± 0.0006 Å
α	93.8835 ± 0.0017°
β	104.724 ± 0.0017°
γ	100.18 ± 0.0015°
Cell volume	1231.5 ± 0.08 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0534
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
178449 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027014.cif
81082	2013-04-14	cif/ Adding structures of 4027014 via cif-deposit CGI script.	4027014.cif