Crystallography Open Database

Information card for entry 4027011

Preview

Coordinates	4027011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H19 B N6 O3 S
Calculated formula	C31 H19 B N6 O3 S
SMILES	S(=O)(=O)(O[B]12n3c4N=c5n2c(=Nc2[n]1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51)c1ccc(cc1)C
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	8.7086 ± 0.0005 Å
b	11.9726 ± 0.0006 Å
c	12.5052 ± 0.0007 Å
α	93.149 ± 0.003°
β	105.062 ± 0.003°
γ	100.435 ± 0.003°
Cell volume	1231.07 ± 0.12 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.1436
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1534
Weighted residual factors for all reflections included in the refinement	0.1931
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4027011.cif
81079	2013-04-14	cif/ Adding structures of 4027011 via cif-deposit CGI script.	4027011.cif