Crystallography Open Database

Information card for entry 2105302

Preview

Coordinates	2105302.cif
Original IUCr paper	HTML

Structure parameters

Formula	C48 H24 B2 N12 O
Calculated formula	C48 H24 B2 N12 O
SMILES	[B]12([n]3c4c5ccccc5c3=Nc3n1c(N=c1n2c(=N4)c2c1cccc2)c1c3cccc1)O[B]12[n]3c4c5ccccc5c3=Nc3n1c(N=c1n2c(=N4)c2c1cccc2)c1c3cccc1
Title of publication	The first report of the crystal structure of non-solvated μ-oxo boron subphthalocyanine and the crystal structures of two solvated forms
Authors of publication	Fulford, Mabel V.; Lough, Alan John; Bender, Timothy P.
Journal of publication	Acta Crystallographica Section B
Year of publication	2012
Journal volume	68
Journal issue	6
Pages of publication	636 - 645
a	25.6932 ± 0.0018 Å
b	8.3375 ± 0.0005 Å
c	20.886 ± 0.0016 Å
α	90°
β	124.401 ± 0.003°
γ	90°
Cell volume	3691.6 ± 0.5 Å³
Cell temperature	147 ± 1 K
Ambient diffraction temperature	147 ± 1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1491
Residual factor for significantly intense reflections	0.0881
Weighted residual factors for significantly intense reflections	0.1972
Weighted residual factors for all reflections included in the refinement	0.2286
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105302.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2105302.cif
71281	2013-01-18	cif/ Adding structures of 2105300, 2105301, 2105302 via cif-deposit CGI script.	2105302.cif