Information card for entry 7017310

Structure parameters

• Formula: C56 H100 Br6 Co3 N8 O10
• Calculated formula: C56 H88 Br6 Co3 N8 O10
• SMILES: c1cc(cc[n]1[Co](Br)(Br)Br)C(=O)N(CC(C)C)CC(C)C.[n]1(ccc(cc1)C(=O)N(CC(C)C)CC(C)C)[Co]([OH2])([OH2])([n]1ccc(cc1)C(=O)N(CC(C)C)CC(C)C)([OH2])[OH2].O.c1cc(cc[n]1[Co](Br)(Br)Br)C(=O)N(CC(C)C)CC(C)C.O
• Title of publication: Magneto-structural studies of two new cobalt(ii)-N,N-diisobutylisonicotinamide compounds: [CoLCl(2)](n) and [Co(L)(2)(H(2)O)(4)][CoLBr(3)](2)·2H(2)O.
• Authors of publication: Singh Pannu, Ajay Pal; Kapoor, Pratibha; Hundal, Geeta; Kapoor, Ramesh; Corbella, Montserrat; Aliaga-Alcalde, Núria; Singh Hundal, Maninder
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 46
• Pages of publication: 12560 - 12569
• a: 9.8031 ± 0.0003 Å
• b: 11.8076 ± 0.0005 Å
• c: 15.7629 ± 0.0007 Å
• α: 92.503 ± 0.004°
• β: 91.003 ± 0.003°
• γ: 91.025 ± 0.003°
• Cell volume: 1822.23 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1531
• Residual factor for significantly intense reflections: 0.1057
• Weighted residual factors for significantly intense reflections: 0.3458
• Weighted residual factors for all reflections included in the refinement: 0.3707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.332
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No