Crystallography Open Database

Information card for entry 7209615

7209614 << 7209615 >> 7209616

Preview

Coordinates	7209615.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cl5-BsubPc
Chemical name	(Pentachlorophenolato)(subphthalocyaninato)boron
Formula	C30 H12 B Cl5 N6 O
Calculated formula	C30 H12 B Cl5 N6 O
SMILES	Clc1c(O[B]23[n]4c5=Nc6n3c(N=c3n2c(=Nc4c2c5cccc2)c2ccccc32)c2ccccc62)c(Cl)c(Cl)c(Cl)c1Cl
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	8.5099 ± 0.0003 Å
b	12.5191 ± 0.0004 Å
c	13.8756 ± 0.0006 Å
α	107.637 ± 0.002°
β	100.015 ± 0.002°
γ	99.28 ± 0.003°
Cell volume	1350.77 ± 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	0.1322
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1477
Weighted residual factors for all reflections included in the refinement	0.1882
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	7209615.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.	7209615.cif