Crystallography Open Database

Information card for entry 1548198

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Coordinates	1548198.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H18 Cl2 N8 O15 Ru
Calculated formula	C40 H18 Cl2 N8 O15 Ru
SMILES	[Ru]123([n]4cccc5C(=O)C(=O)c6ccc[n]1c6c45)([n]1c4c5[n]2cccc5C(=O)C(=O)c4ccc1)[n]1cccc2C(=O)C(=O)c4ccc[n]3c4c12.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	13.7734 ± 0.0002 Å
b	14.0148 ± 0.0002 Å
c	20.71 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3997.68 ± 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	0.0424
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
203534 (current)	2017-11-24	cif/ Adding structures of 1548198 via cif-deposit CGI script.	1548198.cif