Information card for entry 8106219

Structure parameters

• Formula: C36 H46 Cu N6 O12
• Calculated formula: C36 H46 Cu N6 O12
• Title of publication: Crystal structure of catena-poly[bis(μ2-1,4-bis(triazol-1-ylmethyl)benzene-κ2 N:N′)-bis(5-tert-butyl-isophthalate-κO)copper(II)]tetrahydrate, C36H46CuN6O12
• Authors of publication: Zhao, Ying; Wang, San-Tai
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 4
• Pages of publication: 569 - 570
• a: 8.3759 ± 0.0018 Å
• b: 10.749 ± 0.002 Å
• c: 11.873 ± 0.003 Å
• α: 63.165 ± 0.002°
• β: 82.979 ± 0.002°
• γ: 80.932 ± 0.002°
• Cell volume: 940.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0687
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No