Information card for entry 2311671

Structure parameters

• Formula: C46 H54 Co N2 O4 P2 S4
• Calculated formula: C46 H54 Co N2 O4 P2 S4
• SMILES: c1cc(c(c[n]1[Co]12([n]3ccc(c(c3)C)C)(SP(=[S]2)(Oc2cc(cc(c2)C)C)Oc2cc(C)cc(C)c2)SP(=[S]1)(Oc1cc(C)cc(c1)C)Oc1cc(C)cc(C)c1)C)C
• 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: 8.0404 ± 0.0007 Å
• b: 16.3777 ± 0.0013 Å
• c: 18.9182 ± 0.0014 Å
• α: 90°
• β: 98.074 ± 0.004°
• γ: 90°
• Cell volume: 2466.5 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No