Information card for entry 2220313

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 benzoic acid solvate
• Formula: C30 H47 Cl N4 Ni O8
• Calculated formula: C30 H47 Cl N4 Ni O8
• SMILES: [Ni]1234([NH]5C(C)(C[C@@H]([NH]4CC[NH]1C(C)(C[C@@H]([NH]3CC5)C)C)C)C)OC(=[O]2)c1ccccc1.Cl(=O)(=O)(=O)[O-].OC(=O)c1ccccc1.[Ni]1234([NH]5C(C)(C[C@H]([NH]4CC[NH]1C(C)(C[C@H]([NH]3CC5)C)C)C)C)OC(=[O]2)c1ccccc1.Cl(=O)(=O)(=O)[O-].OC(=O)c1ccccc1
• 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 benzoic acid solvate
• Authors of publication: Ou, Guang-Chuan; Zhang, Min; Yuan, Xian-You; Dai, Yong-Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: m1588
• a: 8.8035 ± 0.0011 Å
• b: 18.138 ± 0.002 Å
• c: 20.966 ± 0.003 Å
• α: 90°
• β: 95.512 ± 0.002°
• γ: 90°
• Cell volume: 3332.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0684
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes