Information card for entry 2311669

Structure parameters

• Formula: C46 H54 Co N2 O4 P2 S4
• Calculated formula: C46 H54 Co N2 O4 P2 S4
• SMILES: c1cc(cc[n]1[Co]12(SP(=[S]1)(Oc1c(cc(C)cc1)C)Oc1ccc(C)cc1C)([n]1ccc(cc1)CC)SP(=[S]2)(Oc1c(C)cc(C)cc1)Oc1ccc(C)cc1C)CC
• 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: 10.254 ± 0.003 Å
• b: 15.557 ± 0.005 Å
• c: 15.444 ± 0.006 Å
• α: 90°
• β: 102.287 ± 0.005°
• γ: 90°
• Cell volume: 2407.2 ± 1.4 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: 0.1092
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.2135
• Weighted residual factors for all reflections included in the refinement: 0.2559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No