Crystallography Open Database

Information card for entry 1542549

Preview

Coordinates	1542549.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[CdCl2(MBqn)]
Chemical name	dichloromethylbiquinoxencadmium (II)
Formula	C18 H16 Cd Cl2 N4
Calculated formula	C18 H16 Cd Cl2 N4
SMILES	C[n+]1c2ccccc2n2c(c1)c1c[n+](C)c3ccccc3n1[Cd]2(Cl)Cl
Title of publication	A fascinating multifaceted redox-active chelating ligand: introducing the N,N′-dimethyl-3,3′-biquinoxalinium “methylbiquinoxen” platform
Authors of publication	Leblanc, Nicolas; Sproules, Stephen; Fink, Karin; Sanguinet, Lionel; Alévêque, Olivier; Levillain, Eric; Rosa, Patrick; Powell, Annie K.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	6
Pages of publication	3820
a	7.4683 ± 0.0005 Å
b	10.4739 ± 0.0007 Å
c	11.3249 ± 0.0008 Å
α	80.15 ± 0.006°
β	82.274 ± 0.005°
γ	81.982 ± 0.006°
Cell volume	858.7 ± 0.1 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0673
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
185134 (current)	2016-08-07	cif/ Updating files of 1542547, 1542548, 1542549 Original log message: Adding full bibliography for 1542547--1542549.cif.	1542549.cif
176895	2016-02-25	cif/ Adding structures of 1542547, 1542548, 1542549 via cif-deposit CGI script.	1542549.cif