Information card for entry 2311670

Structure parameters

• Formula: C42 H46 Co N2 O4 P2 S4
• Calculated formula: C42 H46 Co N2 O4 P2 S4
• SMILES: c1cccc[n]1[Co]12([n]3ccccc3)([S]=P(Oc3cc(C)cc(C)c3)(Oc3cc(cc(c3)C)C)S1)[S]=P(Oc1cc(C)cc(C)c1)(Oc1cc(cc(C)c1)C)S2
• Title of publication: Synthesis and structural elucidation of new complexes of 2,4- and 3,5-dimethyl diphenyldithiophosphates with cobalt(II).
• Authors of publication: Kumar, Sandeep; Khajuria, Ruchi; Jassal, Amanpreet Kaur; Hundal, Maninder S.; Pandey, Sushil K.
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 2
• Pages of publication: 221 - 227
• a: 11.8107 ± 0.0006 Å
• b: 14.4211 ± 0.0009 Å
• c: 12.8807 ± 0.0007 Å
• α: 90°
• β: 104.929 ± 0.002°
• γ: 90°
• Cell volume: 2119.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No