Information card for entry 7706322

Structure parameters

• Formula: C12 H10 N4
• Calculated formula: C12 H10 N4
• Title of publication: Tuning spin-crossover transition temperatures in non-symmetrical homoleptic meridional/facial [Fe(didentate)₃]²⁺ complexes: what for and who cares about it?
• Authors of publication: Deorukhkar, Neel; Besnard, Céline; Guénée, Laure; Piguet, Claude
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 4
• Pages of publication: 1206 - 1223
• a: 16.9371 ± 0.0003 Å
• b: 9.5887 ± 0.0001 Å
• c: 25.1582 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4085.81 ± 0.11 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0518
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No