Crystallography Open Database

Information card for entry 1554048

Preview

Coordinates	1554048.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H28 O3
Calculated formula	C19 H28 O3
SMILES	O(c1ccc(OC(=O)C2CCC(CC2)CCCC)cc1)CC
Title of publication	Comprehensive Understanding of Host- and Guest-Dependent Helix Inversion in Chiral Nematic Liquid Crystals: Experimental and Molecular Dynamics Simulation Study.
Authors of publication	Yoshida, Jun; Tamura, Syuhei; Hoshino, Keisuke; Yuge, Hidetaka; Sato, Hisako; Yamazaki, Akane; Yoneda, Shigetaka; Watanabe, Go
Journal of publication	The journal of physical chemistry. B
Year of publication	2018
Journal volume	122
Journal issue	46
Pages of publication	10615 - 10626
a	22.184 ± 0.003 Å
b	9.3308 ± 0.0011 Å
c	8.3408 ± 0.001 Å
α	90°
β	93.793 ± 0.002°
γ	90°
Cell volume	1722.7 ± 0.4 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	3
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	0.0765
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	0.894
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
236494 (current)	2019-11-24	cif/ Adding structures of 1554048 via cif-deposit CGI script.	1554048.cif