Crystallography Open Database

Information card for entry 7024869

Preview

Coordinates	7024869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C91 H62 B2 Cl2 N12 O2
Calculated formula	C91 H62 B2 Cl2 N12 O2
Title of publication	Chloro boron subphthalocyanine and its derivatives: dyes, pigments or somewhere in between?
Authors of publication	Morse, Graham E.; Paton, Andrew S.; Lough, Alan; Bender, Timothy P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	16
Pages of publication	3915 - 3922
a	13.4143 ± 0.0004 Å
b	18.7352 ± 0.0009 Å
c	27.6286 ± 0.001 Å
α	90°
β	90.652 ± 0.002°
γ	90°
Cell volume	6943.2 ± 0.5 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
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	0.1122
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1417
Weighted residual factors for all reflections included in the refinement	0.175
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179953 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/48.	7024869.cif
92724	2014-01-12	cif/ Adding structures of 7024869 via cif-deposit CGI script.	7024869.cif