Crystallography Open Database

Information card for entry 4027013

Preview

Coordinates	4027013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25.5 H16 B Cl N6 O3 S
Calculated formula	C25.5 H16 B Cl N6 O3 S
SMILES	S(=O)(=O)(O[B]12[n]3c4=Nc5n2c(N=c2n1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51)C.ClCCl
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	20.0996 ± 0.0003 Å
b	11.4689 ± 0.0005 Å
c	19.5158 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4498.8 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0999
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1328
Weighted residual factors for all reflections included in the refinement	0.1601
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027013.cif
81081	2013-04-14	cif/ Adding structures of 4027013 via cif-deposit CGI script.	4027013.cif