Crystallography Open Database

Information card for entry 1508513

Preview

Coordinates	1508513.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H12 B Br N6
Calculated formula	C24 H12 B Br N6
SMILES	Br[B]12[n]3c4=Nc5n1c(N=c1n2c(=Nc3c2ccccc42)c2ccccc12)c1c5cccc1
Title of publication	Crystal Structures, Reaction Rates, and Selected Physical Properties of Halo-Boronsubphthalocyanines (Halo = Fluoride, Chloride, and Bromide)
Authors of publication	Fulford, Mabel V.; Jaidka, Damish; Paton, Andrew S.; Morse, Graham E.; Brisson, Emma R. L.; Lough, Alan J.; Bender, Timothy P.
Journal of publication	Journal of Chemical & Engineering Data
Year of publication	2012
Journal volume	57
Journal issue	10
Pages of publication	2756
a	12.0161 ± 0.0004 Å
b	15.0606 ± 0.0005 Å
c	10.4064 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1883.24 ± 0.13 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1142
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508513.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508513.cif
72023	2013-01-21	cif/ Adding structures of 1508513 via cif-deposit CGI script.	1508513.cif