Information card for entry 2229191

Structure parameters

• Chemical name: Bis{tris[2-(2-oxidobenzylideneazaniumyl)ethyl]amine- κ^3^<i>O</i>,<i>O</i>',<i>O</i>''}calcium bis(perchlorate) acetonitrile disolvate
• Formula: C58 H66 Ca Cl2 N10 O14
• Calculated formula: C58 H66 Ca Cl2 N10 O14
• SMILES: [Ca]1234(Oc5ccccc5C=[NH+]CCN(CC[NH+]=Cc5ccccc5O1)CC[NH+]=Cc1ccccc1O3)Oc1ccccc1C=[NH+]CCN(CC[NH+]=Cc1ccccc1O2)CC[NH+]=Cc1ccccc1O4.N#CC.[O-]Cl(=O)(=O)=O.N#CC.[O-]Cl(=O)(=O)=O
• Title of publication: Bis{tris[2-(2-oxidobenzylideneazaniumyl)ethyl]amine-κ^3^<i>O</i>,<i>O</i>',<i>O</i>''}calcium bis(perchlorate) acetonitrile disolvate
• Authors of publication: Kose, Muhammet; McKee, Vickie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: m149
• a: 11.3469 ± 0.0007 Å
• b: 19.5307 ± 0.0012 Å
• c: 27.3178 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6054 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes