Crystallography Open Database

Information card for entry 7111716

Preview

Coordinates	7111716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H33 B F2 N2 O8
Calculated formula	C31 H33 B F2 N2 O8
SMILES	[B]1(F)([O]=C(C=C(c2ccc(c3cc(OC)c(OC)c(OC)c3)n2C)O1)c1ccc(n1C)c1cc(OC)c(OC)c(OC)c1)F
Title of publication	Discotic columnar mesophases derived from ‘rod-like’π-conjugated anion-responsive acyclic oligopyrroles
Authors of publication	Maeda, Hiromitsu; Terashima, Yoshitaka; Haketa, Yohei; Asano, Atsushi; Honsho, Yoshihito; Seki, Shu; Shimizu, Masahiro; Mukai, Hidetomo; Ohta, Kazuchika
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	25
Pages of publication	4559 - 4561
a	29.464 ± 0.014 Å
b	7.038 ± 0.004 Å
c	13.928 ± 0.01 Å
α	90°
β	102.28 ± 0.02°
γ	90°
Cell volume	2822 ± 3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0594
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoK?
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180231 (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 7/11/17.	7111716.cif
96747	2014-01-29	cif/ Adding structures of 7111715, 7111716 via cif-deposit CGI script.	7111716.cif