Information card for entry 2219116

Structure parameters

• Chemical name: (Benzoato-κ^2^<i>O</i>,<i>O</i>')(5,5,7,12,12,14-hexamethyl-1,4,8,11- tetraazacyclotetradecane- κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')nickel(II) perchlorate monohydrate
• Formula: C23 H43 Cl N4 Ni O7
• Calculated formula: C23 H43 Cl N4 Ni O7
• SMILES: [Ni]1234([NH]5CC[NH]3C(C[C@@H]([NH]4CC[NH]2C(C)(C[C@@H]5C)C)C)(C)C)OC(=[O]1)c1ccccc1.O.Cl(=O)(=O)(=O)[O-].[Ni]1234([NH]5CC[NH]3C(C[C@H]([NH]4CC[NH]2C(C)(C[C@H]5C)C)C)(C)C)OC(=[O]1)c1ccccc1.O.Cl(=O)(=O)(=O)[O-]
• Title of publication: (Benzoato-κ^2^<i>O</i>,<i>O</i>')(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')nickel(II) perchlorate monohydrate
• Authors of publication: Ou, Guang-Chuan; Zhang, Min; Yuan, Xian-You
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: m1010
• a: 15.1239 ± 0.0014 Å
• b: 8.9351 ± 0.0008 Å
• c: 20.9918 ± 0.0019 Å
• α: 90°
• β: 102.414 ± 0.002°
• γ: 90°
• Cell volume: 2770.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes