Information card for entry 4340326

Structure parameters

• Formula: C12 H24 Cu N10 O8
• Calculated formula: C12 H24 Cu N10 O8
• SMILES: [Cu]([n]1ccc(cc1)c1[n-]nnn1)([n]1ccc(cc1)c1[n-]nnn1)([OH2])([OH2])([OH2])[OH2].O.O.O.O
• Title of publication: Series of solvent-induced single-crystal to single-crystal transformations with different sizes of solvent molecules.
• Authors of publication: He, Yuan-Chun; Yang, Jin; Liu, Ying-Ying; Ma, Jian-Fang
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 14
• Pages of publication: 7527 - 7533
• a: 6.877 ± 0.0009 Å
• b: 8.091 ± 0.0011 Å
• c: 9.724 ± 0.001 Å
• α: 85.104 ± 0.01°
• β: 82.417 ± 0.009°
• γ: 73.058 ± 0.012°
• Cell volume: 512.42 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0919
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No