Crystallography Open Database

Information card for entry 7205794

7205793 << 7205794 >> 7205795

Preview

Coordinates	7205794.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H16 B Br N6 O
Calculated formula	C30 H16 B Br N6 O
SMILES	Brc1ccc(O[B]23n4c5N=c6[n]3c(N=c3n2c(=Nc4c2c5cccc2)c2ccccc32)c2ccccc62)cc1
Title of publication	A role for π‒Br interactions in the solid-state molecular packing of para-halo-phenoxy-boronsubphthalocyanines
Authors of publication	Paton, Andrew S.; Lough, Alan J.; Bender, Timothy P.
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	11
Pages of publication	3653
a	10.1389 ± 0.0004 Å
b	11.0056 ± 0.0004 Å
c	11.6749 ± 0.0005 Å
α	86.929 ± 0.002°
β	78.811 ± 0.002°
γ	68.01 ± 0.0019°
Cell volume	1184.74 ± 0.08 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	0.0659
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
180388 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/57.	7205794.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7205794.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7205794.cif
21012	2011-06-21	../uploads/cif-deposit/cod/cif Adding structures of 7205791, 7205792, 7205793, 7205794 via cif-deposit CGI script.	7205794.cif