Information card for entry 7710753

Structure parameters

• Formula: C18 H28 Ca N2 O4 S2
• Calculated formula: C18 H28 Ca N2 O4 S2
• Title of publication: Synthesis, Characterisation and Reactivity of Group 2 Complexes with a Thiopyridyl Scorpionate Ligand
• Authors of publication: Stevens, Matthew Philip; Spray, Emily; Vitorica-Yrzebal, Inigo; Singh, Kuldip; Timmermann, Vanessa M.; Sotorrios, Lia; Macgregor, Stuart Alan; Ortu, Fabrizio
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 32.09 ± 0.002 Å
• b: 14.1367 ± 0.0011 Å
• c: 10.1458 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4602.6 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.1401
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No