Crystallography Open Database

Information card for entry 7044771

Preview

Coordinates	7044771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H68 Cl12 N8 Ru
Calculated formula	C51 H68 Cl12 N8 Ru
SMILES	[Ru]123456(Cl)([n]7cn(Cc8c(c(c(c(c8C)C)C[n+]8ccn(Cn9c[n+](cc9)Cc9c(c(c(c(c9C)C)Cn9c[n]1cc9)C)C)c8)C)C)cc7)[c]1([cH]2[cH]6[c]4([cH]5[cH]31)C(C)C)C.[Cl-].[Cl-].ClCCl.[Cl-].ClCCl.ClCCl.ClCCl
Title of publication	A novel strategy to construct Janus metallamacrocycles with both a Ru‒arene face and an imidazolium face
Authors of publication	Li, Ji; Zhang, Peipei; Xu, Yan; Su, Zhi; Qian, Yong; Li, Shunli; Yu, Tao; Sadler, Peter J.; Liu, Hong-Ke
Journal of publication	Dalton Transactions
Year of publication	2017
a	21.086 ± 0.003 Å
b	23.518 ± 0.004 Å
c	14.273 ± 0.003 Å
α	90°
β	104.275 ± 0.004°
γ	90°
Cell volume	6859 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0501
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1322
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
203208 (current)	2017-11-15	cif/ Adding structures of 7044768, 7044769, 7044770, 7044771 via cif-deposit CGI script.	7044771.cif