Information card for entry 4309648

Structure parameters

• Formula: C18 H40 N6 Ni O2
• Calculated formula: C18 H40 N6 Ni O2
• SMILES: [Ni]123([NH]4CC[NH]1C(C[C@H]([NH]3CC[NH]2C(C[C@H]4C)(C)C)C)(C)C)(C#N)C#N.O.O
• Title of publication: Two Supramolecular Isomers of Molecular Squares and 1D Helical Chains with Alternating Right- and Left-Handed Chirality
• Authors of publication: Long Jiang; Tong-Bu Lu; Xiao-Long Feng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 7056 - 7062
• a: 8.636 ± 0.003 Å
• b: 13.335 ± 0.004 Å
• c: 19.179 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2208.7 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No