Information card for entry 7104987

Structure parameters

• Formula: C34.5 H24 Cu2 N2 O13.01
• Calculated formula: C34.504 H24 Cu2 N2 O13.008
• 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: 9.6862 ± 0.0017 Å
• b: 10.4076 ± 0.0018 Å
• c: 10.9028 ± 0.0019 Å
• α: 71.465 ± 0.004°
• β: 65.916 ± 0.003°
• γ: 63.096 ± 0.004°
• Cell volume: 882.8 ± 0.3 ų
• Cell temperature: 283 K
• Ambient diffraction temperature: 283 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: 0.0638
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No