Information card for entry 2300474

Structure parameters

• Chemical name: Diaquabis(3,5-dinitrobenzoato)[1,3,5,7- tetraazatricyclo[3.3.1.1^3,7^]decane]copper(II) dihydrate
• Formula: C20 H26 Cu N8 O16
• Calculated formula: C20 H26 Cu N8 O16
• Title of publication: Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?
• Authors of publication: Tan, Seng Lim; Ng, Seik Weng
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2014
• Journal volume: 47
• Journal issue: 4
• Pages of publication: 1443 - 1444
• a: 23.0253 ± 0.0012 Å
• b: 8.9728 ± 0.0005 Å
• c: 12.3325 ± 0.0007 Å
• α: 90°
• β: 98.12 ± 0.005°
• γ: 90°
• Cell volume: 2522.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes