Information card for entry 4324924

Structure parameters

• Formula: C42 H90 Cl2 N10 Ni2 O12 S2
• Calculated formula: C42 H90 Cl2 N10 Ni2 O12 S2
• SMILES: C1C[NH]2[C@H](C)CC(C)(C)[NH]3CC[NH]4[C@H](C)CC(C)([NH]1[Ni]1234[NH2][C@@H](C(=O)O1)C(SSC([C@H]1[NH2][Ni]234([NH]5CC[NH]2[C@H](C)CC(C)(C)[NH]3CC[NH]4[C@H](C)CC5(C)C)OC1=O)(C)C)(C)C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Construction of Two 3D Homochiral Frameworks with 1D Chiral Pores via Chiral Recognition
• Authors of publication: Huan-Yong Li; Long Jiang; Hua Xiang; Trevor A. Makal; Hong-Cai Zhou; Tong-Bu Lu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 3177 - 3179
• a: 19.0525 ± 0.0017 Å
• b: 19.0525 ± 0.0017 Å
• c: 18.1522 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5706.4 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.1426
• Residual factor for significantly intense reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.2024
• Weighted residual factors for all reflections included in the refinement: 0.2183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No