Information card for entry 4507160

Structure parameters

• Formula: C50 H82 N14 Ni2 O24
• Calculated formula: C50 H82 N14 Ni2 O24
• SMILES: [Ni]1234([OH2])OC(=O)[C@@H]([NH]1Cc1ccc(cc1)c1cc5[n]6[Ni]7(OC(=O)[C@@H]([NH]7Cc7ccc(cc7)c7cc([n]3c(c7)c3[n]2cccc3)c2[n]4cccc2)C)([n]2c5cccc2)([n]2c(c6c1)cccc2)N=N#N)C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.N#N=[N-]
• Title of publication: Chiral Metallocycles Templated Novel Chiral Water Frameworks
• Authors of publication: Wu, Benlai; Wang, Song; Wang, Ruiying; Xu, Jinxia; Yuan, Daqiang; Hou, Hongwei
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 518
• a: 32.703 ± 0.011 Å
• b: 14.7164 ± 0.0012 Å
• c: 13.4949 ± 0.0013 Å
• α: 90°
• β: 91.808 ± 0.018°
• γ: 90°
• Cell volume: 6491 ± 2 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No