Information card for entry 8105810

Structure parameters

• Formula: C66 H54 Br4 N8 Ni O18
• Calculated formula: C66 H54 Br4 N8 Ni O18
• Title of publication: Crystal structure of diaqua-bis(3-carboxy-5-bromoisophthalato-κO)-bis(1-(3-(1H-benzo[d]imidazol-1-yl)propyl)-1H-benzo[d]imidazol-3-ium-κN)nickel(II) bis(3-carboxy-5-bromoisophthalate), C66H54Br4N8NiO18
• Authors of publication: Han, Min-Le
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 4
• Pages of publication: 655 - 657
• a: 8.821 ± 0.002 Å
• b: 14.6587 ± 0.0014 Å
• c: 14.8211 ± 0.0014 Å
• α: 119.608 ± 0.001°
• β: 95.365 ± 0.001°
• γ: 99.249 ± 0.001°
• Cell volume: 1610.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No