Crystallography Open Database

Information card for entry 1568656

Preview

Coordinates	1568656.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	compound 12O-AzCN-PhS12
Formula	C41 H59 N O S
Calculated formula	C41 H59 N O S
SMILES	S(c1ccc(c2c(c3ccc(OCCCCCCCCCCCC)ccc3c2)C#N)cc1)CCCCCCCCCCCC
Title of publication	Tailoring liquid crystalline self-assembly and de Vries behavior of azulenes <i>via</i> lateral and core substitution.
Authors of publication	Schulz, Finn; Lutz, Bettina; Rück, Daniel; Batman, Derman; Frey, Wolfgang; Laschat, Sabine
Journal of publication	Soft matter
Year of publication	2023
Journal volume	19
Journal issue	13
Pages of publication	2397 - 2406
a	63.421 ± 0.005 Å
b	5.4344 ± 0.0004 Å
c	22.0542 ± 0.0015 Å
α	90°
β	107.341 ± 0.004°
γ	90°
Cell volume	7255.6 ± 0.9 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
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	0.0465
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1234
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
283513 (current)	2023-05-05	cif/ Updating files of 1568655, 1568656, 1568657 Original log message: Adding full bibliography for 1568655--1568657.cif.	1568656.cif
281858	2023-03-14	cif/ Adding structures of 1568655, 1568656, 1568657 via cif-deposit CGI script.	1568656.cif