Information card for entry 4116851

Structure parameters

• Formula: C27 H64 N9 Ni1.5 O17
• Calculated formula: C27 H48 N9 Ni1.5 O17
• Title of publication: Self-Assembly of Molecular Brick Wall and Molecular Honeycomb from Nickel(II) Macrocycle and 1,3,5-Benzenetricarboxylate: Guest-Dependent Host Structures
• Authors of publication: Hye Jin Choi; Myunghyun Paik Suh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 10622 - 10628
• a: 9.792 ± 0.001 Å
• b: 15.474 ± 0.003 Å
• c: 16.846 ± 0.003 Å
• α: 93.21 ± 0.01°
• β: 93.25 ± 0.01°
• γ: 103.23 ± 0.01°
• Cell volume: 2474.5 ± 0.7 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: 0.1574
• Residual factor for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections: 0.3078
• Weighted residual factors for significantly intense reflections: 0.28
• Goodness-of-fit parameter for all reflections: 1.038
• Goodness-of-fit parameter for significantly intense reflections: 1.29
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No