Information card for entry 2227263

Structure parameters

• Chemical name: (2-Carboxyacetato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)(<i>rac</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 acetonitrile solvate
• Formula: C21 H42 Cl N5 Ni O8
• Calculated formula: C21 H42 Cl N5 Ni O8
• SMILES: [Ni]1234([O]=C(O1)CC(=O)O)[NH]1CC[NH]2[C@@H](C)CC([NH]3CC[NH]4[C@@H](C)CC1(C)C)(C)C.Cl(=O)(=O)(=O)[O-].N#CC.[Ni]1234([O]=C(O1)CC(=O)O)[NH]1CC[NH]2[C@H](C)CC([NH]3CC[NH]4[C@H](C)CC1(C)C)(C)C.Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: (2-Carboxyacetato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)(<i>rac</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 acetonitrile solvate
• Authors of publication: Ou, Guang-Chuan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: m1468
• a: 9.5236 ± 0.0004 Å
• b: 10.1766 ± 0.0004 Å
• c: 15.3372 ± 0.0006 Å
• α: 92.899 ± 0.001°
• β: 107.388 ± 0.001°
• γ: 106.516 ± 0.001°
• Cell volume: 1344.99 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes