Information card for entry 7104979

Structure parameters

• Formula: C34.89 H24 Cu2 N2 O13.79
• Calculated formula: C34.894 H24 Cu2 N2 O13.788
• 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: 9.694 ± 0.002 Å
• b: 10.424 ± 0.003 Å
• c: 10.971 ± 0.003 Å
• α: 70.894 ± 0.005°
• β: 66.197 ± 0.004°
• γ: 63.016 ± 0.005°
• Cell volume: 889.6 ± 0.4 ų
• Cell temperature: 203 K
• Ambient diffraction temperature: 203 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: 0.1362
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1726
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No