Information card for entry 2240981

Structure parameters

• Chemical name: Bis[4'-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-yl)-2,2':6',2''-terpyridine]cobalt(III) tris(perchlorate) methanol monosolvate monohydrate
• Formula: C51 H66 Cl3 Co N8 O22
• Calculated formula: C51 H66 Cl3 Co N8 O22
• SMILES: [Co]1234([n]5ccccc5c5[n]1c(cc(N1CCOCCOCCOCCOCC1)c5)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(N2CCOCCOCCOCCOCC2)c1)c1[n]4cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC.O
• Title of publication: Crystal structure of bis[4'-(1,4,7,10-tetraoxa-13- azacyclopentadecan-13-yl)-2,2':6',2''-terpyridine]cobalt(III) tris(perchlorate) methanol monosolvate monohydrate
• Authors of publication: Ohmagari, Hitomi; Nakaya, Manabu; Ohtani, Ryo; Nakamura, Masaaki; Hayami, Shinya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: 997 - 999
• a: 8.808 ± 0.0008 Å
• b: 9.5032 ± 0.0008 Å
• c: 16.9321 ± 0.0014 Å
• α: 84.237 ± 0.002°
• β: 81.674 ± 0.002°
• γ: 85.652 ± 0.003°
• Cell volume: 1392.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1362
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.2146
• Weighted residual factors for all reflections included in the refinement: 0.2561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes