Information card for entry 7715959

Structure parameters

• Formula: C50 H78 Co2 N10 O4 S2
• Calculated formula: C50 H78 Co2 N10 O4 S2
• Title of publication: Magnetism and DFT Interrogation of A Doubly Carboxylato Bridged Co(II) Derivative Anchored with A ‘Scorpionate’ Precursor: Potential Electrocatalyst for Heterogeneous H2 Evolution
• Authors of publication: Datta, Amitabha; Das, Kuheli; Beyene, Belete; Massera, Chiara; Garribba, Eugenio; El Fallah, M. Salah; Frontera, Antonio; Hung, Chen-Hsiung
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 10.562 ± 0.004 Å
• b: 14.568 ± 0.006 Å
• c: 17.808 ± 0.007 Å
• α: 90°
• β: 98.219 ± 0.008°
• γ: 90°
• Cell volume: 2711.9 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0778
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No