Information card for entry 4341333

Structure parameters

• Formula: C40 H68 N2 Ni2 O13
• Calculated formula: C40 H68 N2 Ni2 O13
• Title of publication: Relationships between Electron Density and Magnetic Properties in Water-Bridged Dimetal Complexes.
• Authors of publication: Overgaard, Jacob; Walsh, James P. S.; Hathwar, Venkatesha R.; Jørgensen, Mads R V; Hoffman, Christina; Platts, Jamie A.; Piltz, Ross; Winpenny, Richard E. P.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 21
• Pages of publication: 11531 - 11539
• a: 24.5019 ± 0.0002 Å
• b: 19.465 ± 0.0001 Å
• c: 9.779 ± 0.0001 Å
• α: 90°
• β: 96.499 ± 0.001°
• γ: 90°
• Cell volume: 4633.92 ± 0.07 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: 0.045
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.412
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No