Crystallography Open Database

Information card for entry 7115904

Preview

Coordinates	7115904.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tricyano-tris-p-trifluoromethylphenylsubporphyrazine
Formula	C86 H40 B2 Cl2 F18 N18
Calculated formula	C86 H40 B2 Cl2 F18 N18
Title of publication	Sizeable red-shift of absorption and fluorescence of subporphyrazine induced by peripheral push and pull substitution
Authors of publication	Xu Liang; Soji Shimizu; Nagao Kobayashi
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	13781
a	7.441 ± 0.002 Å
b	17.725 ± 0.005 Å
c	30.886 ± 0.009 Å
α	104.188 ± 0.004°
β	91.911 ± 0.004°
γ	91.436 ± 0.004°
Cell volume	3944.8 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0961
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.133
Weighted residual factors for all reflections included in the refinement	0.1481
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
180273 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/59.	7115904.cif
128121	2014-12-04	cif/ Adding structures of 7115904 via cif-deposit CGI script.	7115904.cif