Information card for entry 2011953

Structure parameters

• Common name: [Ni(rac-Me6[14]aneN4)(nicotinato)]ClO4
• Chemical name: (Nicotinato-O,O')(C-rac-5,5,7,12,12,14-hexamethyl-1,4,8,11- tetraazacyclotetradecane-N,N',N'',N''')nickel(II) perchlorate
• Formula: C22 H40 Cl N5 Ni O6
• Calculated formula: C22 H40 Cl N5 Ni O6
• SMILES: [Ni]1234([O]=C(O1)c1cnccc1)[NH]1CC[NH]2[C@H](CC([NH]3CC[NH]4[C@H](CC1(C)C)C)(C)C)C.Cl(=O)(=O)(=O)[O-].[Ni]1234([O]=C(O1)c1cnccc1)[NH]1CC[NH]2[C@@H](CC([NH]3CC[NH]4[C@@H](CC1(C)C)C)(C)C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: (<i>C</i>-<i>rac</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)(nicotinato-<i>O</i>,<i>O</i>')nickel(II) perchlorate
• Authors of publication: Basiuk, Elena V.; Basiuk, Vladimir A.; Hernández-Ortega, Simón; Martínez-García, Marcos; Saniger-Blesa, José-Manuel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 553 - 555
• a: 10.474 ± 0.002 Å
• b: 13.221 ± 0.002 Å
• c: 20.288 ± 0.003 Å
• α: 90°
• β: 91.33 ± 0.01°
• γ: 90°
• Cell volume: 2808.7 ± 0.8 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: 0.087
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes