Crystallography Open Database

Information card for entry 1548196

Preview

Coordinates	1548196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41.5 H31 F12 N7 P2 Ru
Calculated formula	C41.5 H31 F12 N7 P2 Ru
SMILES	[Ru]123([n]4cccc5c4c4[n]1cccc4cc5)([n]1cccc4ccc5ccc[n]2c5c14)[n]1cccc2ccc4ccc[n]3c4c12.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.c1(ccccc1)C
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	25.5619 ± 0.0002 Å
b	25.5619 ± 0.0002 Å
c	12.5769 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	8217.88 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0772
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1681
Weighted residual factors for all reflections included in the refinement	0.1759
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
216710 (current)	2019-07-03	Fixing Z values and formulae	1548196.cif
203532	2017-11-24	cif/ Adding structures of 1548196 via cif-deposit CGI script.	1548196.cif