Information card for entry 1552784

Structure parameters

• Formula: C18 H50 Cl12 Cu6 N6 O
• Calculated formula: C18 H50 Cl12 Cu6 N6 O
• SMILES: [Cu]12([Cu](Cl)([Cl]1)([Cl]2)Cl)([Cl][Cu]1234[Cu]567([Cu]8([Cu]15([Cl]6)([Cl]4)[Cl]8)([Cl]2)[Cl]7)[Cl]3)Cl.[NH+]1(CC[NH+](CC1)C)C.[NH+]1(CC[NH+](CC1)C)C.C1[NH+](CC[NH+](C1)C)C.O
• Title of publication: Structural and Spectroscopic Investigations of Two [Cu₄X₆]^2- (X = Cl^-, Br^-) Clusters: A Joint Theoretical and Experimental Work.
• Authors of publication: Latouche, Camille; Gautier, Romain; Génois, Romain; Massuyeau, Florian
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2018
• Journal volume: 122
• Journal issue: 19
• Pages of publication: 4628 - 4634
• a: 13.3441 ± 0.0013 Å
• b: 14.6101 ± 0.0009 Å
• c: 20.1415 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3926.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1038
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No