Crystallography Open Database

Information card for entry 7209617

7209616 << 7209617 >> 7209618

Preview

Coordinates	7209617.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Pentabromophenolato)(subphthalocyaninato)boron
Chemical name	(Pentabromophenolato)(subphthalocyaninato)boron
Formula	C30 H12 B Br5 N6 O
Calculated formula	C30 H12 B Br5 N6 O
SMILES	Brc1c(O[B]23[n]4c5=Nc6n3c(N=c3n2c(=Nc4c2c5cccc2)c2ccccc32)c2ccccc62)c(Br)c(Br)c(Br)c1Br
Title of publication	Halogen bonds can direct the solid state arrangement of phenoxy‒boron subphthalocyanines
Authors of publication	Virdo, Jessica D.; Kawar, Yazan H.; Lough, Alan J.; Bender, Timothy P.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	16
Pages of publication	3187
a	8.4976 ± 0.0003 Å
b	12.9454 ± 0.0004 Å
c	13.965 ± 0.0005 Å
α	107.243 ± 0.0018°
β	97.553 ± 0.002°
γ	101.703 ± 0.002°
Cell volume	1406.21 ± 0.09 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	0.0984
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1717
Weighted residual factors for all reflections included in the refinement	0.1901
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
180427 (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 7/20/96.	7209617.cif
86055	2013-05-09	cif/ Adding structures of 7209606, 7209607, 7209608, 7209609, 7209610, 7209611, 7209612, 7209613, 7209614, 7209615, 7209616, 7209617 via cif-deposit CGI script.	7209617.cif