Information card for entry 4102111

Structure parameters

• Formula: C36 H26 Cu2 N2 O14
• Calculated formula: C36 H23 Cu2 N2 O14
• Title of publication: Crystal Transformation and Host Molecular Motions in CO2 Adsorption Process of a Metal Benzoate Pyrazine (MII= Rh, Cu)
• Authors of publication: Satoshi Takamizawa; Ei-ichi Nataka; Takamasa Akatsuka; Ryosuke Miyake; Yoshiki Kakizaki; Hirotoshi Takeuchi; Goro Maruta; Sadamu Takeda
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3783 - 3792
• a: 9.748 ± 0.006 Å
• b: 10.547 ± 0.007 Å
• c: 11.23 ± 0.011 Å
• α: 67.951 ± 0.007°
• β: 64.28°
• γ: 62.47°
• Cell volume: 900.1 ± 1.2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.1614
• Residual factor for significantly intense reflections: 0.113
• Weighted residual factors for significantly intense reflections: 0.2907
• Weighted residual factors for all reflections included in the refinement: 0.3269
• 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 Fobs: No