Crystallography Open Database

Information card for entry 1554049

Preview

Coordinates	1554049.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 Br O6 Ru
Calculated formula	C17 H18 Br O6 Ru
SMILES	[Ru]123([O]=C(C=C(O1)C)C)(OC1=CC=C(Br)C=CC1=[O]2)[O]=C(C=C(O3)C)C
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	8.3747 ± 0.0007 Å
b	7.8561 ± 0.0006 Å
c	14.2286 ± 0.0012 Å
α	90°
β	100.751 ± 0.001°
γ	90°
Cell volume	919.7 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0212
Residual factor for significantly intense reflections	0.0199
Weighted residual factors for significantly intense reflections	0.0455
Weighted residual factors for all reflections included in the refinement	0.0459
Goodness-of-fit parameter for all reflections included in the refinement	0.826
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
236496 (current)	2019-11-24	cif/ Adding structures of 1554049 via cif-deposit CGI script.	1554049.cif