Information card for entry 7104994

Structure parameters

• Formula: C34.12 H24 Cu2 N2 O12.24
• Calculated formula: C34.118 H24 Cu2 N2 O12.236
• Title of publication: Host-guest transformational correlations for a gas inclusion co-crystal on changing gas pressure and temperature.
• Authors of publication: Takamizawa, Satoshi; Takasaki, Yuichi; Miyake, Ryosuke
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal issue: 43
• Pages of publication: 6625 - 6627
• a: 9.703 ± 0.002 Å
• b: 10.389 ± 0.002 Å
• c: 10.871 ± 0.003 Å
• α: 71.664 ± 0.005°
• β: 65.611 ± 0.004°
• γ: 63.12 ± 0.005°
• Cell volume: 879.1 ± 0.4 ų
• Cell temperature: 353 K
• Ambient diffraction temperature: 353 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: 0.1365
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No