Information card for entry 7116730

Structure parameters

• Formula: C48 H32 Cu2 N2 O8
• Calculated formula: C48 H32 Cu2 N2 O8
• 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: 10.4745 ± 0.0011 Å
• b: 11.6064 ± 0.0012 Å
• c: 17.037 ± 0.0017 Å
• α: 97.583 ± 0.002°
• β: 104.918 ± 0.002°
• γ: 90.081 ± 0.002°
• Cell volume: 1982.5 ± 0.4 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: 0.0623
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No