Crystallography Open Database

Information card for entry 1518531

Preview

Coordinates	1518531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87.05 H40.13 Cl3.96 F20 N6 S6
Calculated formula	C87.041 H40.096 Cl3.968 F20 N6 S6
Title of publication	5,20-Bis(α-oligothienyl)-substituted [26]hexaphyrins possessing electronic circuits strongly perturbed by meso-oligothienyl substituents
Authors of publication	Mori, Hirotaka; Suzuki, Masaaki; Kim, Woojae; Lim, Jong Min; Kim, Dongho; Osuka, Atsuhiro
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	3
Pages of publication	1696
a	49.998 ± 0.016 Å
b	12.402 ± 0.003 Å
c	35.242 ± 0.011 Å
α	90°
β	131.613 ± 0.005°
γ	90°
Cell volume	16338 ± 8 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 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	0.0881
Residual factor for significantly intense reflections	0.085
Weighted residual factors for significantly intense reflections	0.2267
Weighted residual factors for all reflections included in the refinement	0.2299
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518531.cif
133120	2015-03-06	cif/ Updating files of 1518530, 1518531, 1518532 Original log message: Adding full bibliography for 1518530--1518532.cif.	1518531.cif
129381	2015-01-06	cif/ Adding structures of 1518530, 1518531, 1518532 via cif-deposit CGI script.	1518531.cif