Information card for entry 7716117

Structure parameters

• Formula: C44 H34 Co F12 N6 P2 S2
• Calculated formula: C44 H34 Co F12 N6 P2 S2
• SMILES: [Co]1234([n]5ccccc5c5[n]1c(cc(c5)c1ccc(SC)cc1)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(c1)c1ccc(SC)cc1)c1[n]4cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Thermodynamics of spin crossover in a bis(terpyridine) cobalt(II) complex featuring a thioether functionality.
• Authors of publication: Ferraz Lobato, Lúcio; Ciattini, Samuele; Gallo, Angelo; Allão Cassaro, Rafael A; Sorace, Lorenzo; Poneti, Giordano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 23
• Pages of publication: 9933 - 9941
• a: 18.3621 ± 0.0015 Å
• b: 15.4938 ± 0.0011 Å
• c: 15.9852 ± 0.0012 Å
• α: 90°
• β: 107.896 ± 0.003°
• γ: 90°
• Cell volume: 4327.7 ± 0.6 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 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: 0.062
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No