Information card for entry 7706324

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: 7.7949 ± 0.0003 Å
• b: 11.6274 ± 0.0005 Å
• c: 22.4728 ± 0.001 Å
• α: 90°
• β: 99.254 ± 0.004°
• γ: 90°
• Cell volume: 2010.3 ± 0.15 ų
• Cell temperature: 180.15 K
• Ambient diffraction temperature: 180.15 K
• Number of distinct elements: 3
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No