Information card for entry 7022912

Structure parameters

• Formula: C36 H72 Co2 N8 O8 P4 S8
• Calculated formula: C36 H72 Co2 N8 O8 P4 S8
• SMILES: CC(C)OP1(=[S][Co]23SC(=N1)N1CCN(CC1)C1=NP(OC(C)C)(OC(C)C)=[S][Co]4([S]=P(OC(C)C)(OC(C)C)N=C(N5CCN(CC5)C(=NP(OC(C)C)(OC(C)C)=[S]3)S2)S4)S1)OC(C)C
• Title of publication: First structurally characterized self-assembly of bipodal N-thiophosphorylated bis-thiourea with Co(II): magnetic properties and thermal decomposition.
• Authors of publication: Safin, Damir A.; Babashkina, Maria G.; Railliet, Antoine P.; Tumanov, Nikolay A.; Robeyns, Koen; Devlin, Eamonn; Sanakis, Yiannis; Filinchuk, Yaroslav; Garcia, Yann
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 15
• Pages of publication: 5532 - 5538
• a: 10.2715 ± 0.0014 Å
• b: 10.7122 ± 0.0013 Å
• c: 14.188 ± 0.003 Å
• α: 91.162 ± 0.013°
• β: 92.255 ± 0.014°
• γ: 101.349 ± 0.011°
• Cell volume: 1528.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No