Information card for entry 7116729

Structure parameters

• Formula: C48.93 H35.72 Cu2 N2 O8.93
• Calculated formula: C48.931 H35.724 Cu2 N2 O8.931
• Title of publication: Reversible crystal deformation of a single-crystal host of copper(II) 1-naphthoate-pyrazine through crystal phase transition induced by methanol vapor sorption
• Authors of publication: Yuichi Takasaki; Satoshi Takamizawa
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5024
• a: 10.7482 ± 0.0017 Å
• b: 12.23 ± 0.002 Å
• c: 16.366 ± 0.003 Å
• α: 95.11 ± 0.003°
• β: 96.968 ± 0.003°
• γ: 102.936 ± 0.003°
• Cell volume: 2066.2 ± 0.6 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: 0.0701
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No