Crystallography Open Database

Information card for entry 7242746

Preview

Coordinates	7242746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H41 N3 O2
Calculated formula	C47 H41 N3 O2
SMILES	c1(ccc(cc1)c1ccc(cc1)C(=O)N(C)c1c(cc(cc1)OCCCCCCc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)C#N)C)C#N
Title of publication	Understanding the remarkable difference in liquid crystal behaviour between secondary and tertiary amides: the synthesis and characterisation of new benzanilide-based liquid crystal dimers.
Authors of publication	Imrie, Corrie T.; Strachan, Grant James; Harrison, William T.; Storey, John M. D.
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2021
a	31.5211 ± 0.0004 Å
b	14.7867 ± 0.0002 Å
c	33.4555 ± 0.0005 Å
α	90°
β	112.551 ± 0.002°
γ	90°
Cell volume	14401.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0891
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for significantly intense reflections	0.2115
Weighted residual factors for all reflections included in the refinement	0.2221
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
264850 (current)	2021-05-05	cif/ Adding structures of 7242746, 7242747 via cif-deposit CGI script.	7242746.cif