Information card for entry 7132482

Structure parameters

• Chemical name: Co_dadtBz
• Formula: C21 H28 Co N2 S2
• Calculated formula: C21 H28 Co N2 S2
• SMILES: [Co]123SCC[N]3(CCC[N]2(Cc2ccccc2)CCS1)Cc1ccccc1
• Title of publication: A single carbon atom controls the geometry and reactivity of Co^II(N₂S₂) complexes.
• Authors of publication: Jana, Manish; Quiroz, Manuel; Darensbourg, Marcetta Y.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 9
• Pages of publication: 1128 - 1131
• a: 15.9232 ± 0.001 Å
• b: 15.0712 ± 0.0011 Å
• c: 16.8379 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4040.8 ± 0.5 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No