Crystallography Open Database

Information card for entry 1548197

Preview

Coordinates	1548197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H24 Cl2 N8 O15 Ru
Calculated formula	C40 H24 Cl2 N8 O15 Ru
SMILES	[Ru]123([n]4cccc5C(=O)C(=O)c6ccc[n]1c6c45)([n]1cccc4C(=O)C(=O)c5ccc[n]2c5c14)[n]1cccc2C(=O)C(=O)c4c([n]3ccc4)c12.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.N#CC.N#CC
Title of publication	Homochiral D4-symmetric metal-organic cages from stereogenic Ru(II) metalloligands for effective enantioseparation of atropisomeric molecules
Authors of publication	Kai Wu; Kang Li; Ya-Jun Hou; Mei Pan; Lu-Yin Zhang; Ling Chen; Cheng-Yong Su
Journal of publication	Nature Communications
Year of publication	2016
Journal volume	7
Pages of publication	10487
a	13.8114 ± 0.0002 Å
b	14.0525 ± 0.0002 Å
c	20.7957 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4036.13 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
203533 (current)	2017-11-24	cif/ Adding structures of 1548197 via cif-deposit CGI script.	1548197.cif