Crystallography Open Database

Information card for entry 7041064

Preview

Coordinates	7041064.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[HL3-Cu(CH3CN)2][ClO4]3
Chemical name	[HL3-Cu(CH3CN)2][ClO4]3
Formula	C18 H30 Cl3 Cu N9 O12
Calculated formula	C18 H30 Cl3 Cu N9 O12
SMILES	[Cu]12([n]3c(n(cc3)C)C[NH]1CC[NH]2Cc1[nH+]ccn1C)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
Title of publication	Copper catalysed aerobic oxidation of benzylic alcohols in an imidazole containing N4 ligand framework.
Authors of publication	Jain, Rahul; Gibson, Tony J.; Mashuta, Mark S.; Buchanan, Robert M.; Grapperhaus, Craig A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	45
Pages of publication	18356 - 18364
a	23 ± 0.0005 Å
b	8.71951 ± 0.00015 Å
c	30.2613 ± 0.0006 Å
α	90°
β	92.295 ± 0.002°
γ	90°
Cell volume	6064 ± 0.2 Å³
Cell temperature	100.4 ± 0.6 K
Ambient diffraction temperature	100.4 ± 0.6 K
Number of distinct elements	6
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	0.0488
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
190159 (current)	2017-01-09	cif/ Updating files of 7041063, 7041064 Original log message: Adding full bibliography for 7041063--7041064.cif.	7041064.cif
187678	2016-10-29	cif/ Adding structures of 7041063, 7041064 via cif-deposit CGI script.	7041064.cif