Crystallography Open Database

Information card for entry 1568657

Preview

Coordinates	1568657.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	compound 12S-AzCN-PhO12
Formula	C41 H59 N O S
Calculated formula	C41 H59 N O S
SMILES	S(c1ccc2c(c(cc2cc1)c1ccc(OCCCCCCCCCCCC)cc1)C#N)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	36.366 ± 0.002 Å
b	14.446 ± 0.0008 Å
c	6.8454 ± 0.0004 Å
α	90°
β	90.421 ± 0.004°
γ	90°
Cell volume	3596.1 ± 0.4 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1143
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1203
Weighted residual factors for all reflections included in the refinement	0.1338
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1568657.cif
281858	2023-03-14	cif/ Adding structures of 1568655, 1568656, 1568657 via cif-deposit CGI script.	1568657.cif