Information card for entry 4349054

Structure parameters

• Formula: C54 H66 Ca Co2 N8 O12 S6
• Calculated formula: C54 H66 Ca Co2 N8 O12 S6
• SMILES: [Co]123N4S(=O)(=[O][Ca]567([O]=S(=O)(N8[Co]9%10N(S(=O)(=[O]6)c6ccc(cc6)C)CC[N]9(CC8)CCN%10S(=[O]5)(=O)c5ccc(cc5)C)c5ccc(cc5)C)[O]=S(=O)(N2CC[N]3(CC4)CCN1S(=O)(=[O]7)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Heterotrimetallic sandwich complexes supported by sulfonamido ligands
• Authors of publication: Wallen, Christian M.; Wielizcko, Marika; Bacsa, John; Scarborough, Christopher C.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 142
• a: 13.9236 ± 0.0011 Å
• b: 13.3642 ± 0.001 Å
• c: 17.295 ± 0.0013 Å
• α: 90°
• β: 112.355 ± 0.001°
• γ: 90°
• Cell volume: 2976.4 ± 0.4 ų
• Cell temperature: 109.01 K
• Ambient diffraction temperature: 109.01 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No