Information card for entry 7231623

Structure parameters

• Common name: S138
• Formula: C44 H44 Br4 Co3 N6 O9 S2
• Calculated formula: C44 H44 Br4 Co3 N6 O9 S2
• Title of publication: σ-Hole halogen bonding interactions in a mixed valence cobalt(iii/ii) complex and anti-electrostatic hydrogen bonding interaction in a cobalt(iii) complex: a theoretical insight
• Authors of publication: Ghosh, Kousik; Harms, Klaus; Bauzá, Antonio; Frontera, Antonio; Chattopadhyay, Shouvik
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 45
• Pages of publication: 7281
• a: 13.6619 ± 0.0006 Å
• b: 13.1449 ± 0.0006 Å
• c: 29.4958 ± 0.001 Å
• α: 90°
• β: 98.109 ± 0.0015°
• γ: 90°
• Cell volume: 5244 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0378
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No