Information card for entry 4309121

Structure parameters

• Formula: C60 H72 Cu3 F6 Mo4 N24 O12
• Calculated formula: C60 H72 Cu3 F6 Mo4 N24 O12
• SMILES: c1[n]([Cu]([n]2cc(N)ccc2)([n]2cccc(c2)N)[n]2cccc(N)c2)cccc1N.[F]1[Mo]2(=O)([F][Mo]1([F]2)(=O)(=O)=O)(=O)=O.c1ccc(c[n]1[Cu]([n]1cccc(N)c1)([n]1cccc(c1)N)[n]1cccc(N)c1)N.c1ccc(c[n]1[Cu]([n]1cccc(N)c1)([n]1cccc(c1)N)[n]1cccc(N)c1)N.[F]1[Mo]2([F][Mo]1([F]2)(=O)(=O)=O)(=O)(=O)=O
• Title of publication: Synthesis and Characterization of the Face-Sharing Bioctahedral [Mo2O6F3]3- Anion
• Authors of publication: Janet E. Kirsch; Heather K. Izumi; Charlotte L. Stern; Kenneth R. Poeppelmeier
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 4586 - 4593
• a: 13.8811 ± 0.0009 Å
• b: 13.8811 ± 0.0009 Å
• c: 31.783 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5303.6 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No