Information card for entry 7703089

Structure parameters

• Formula: C61 H48 Fe N14 O5
• Calculated formula: C61 H48 Fe N14 O5
• Title of publication: Bi-stable spin-crossover in charge-neutral [Fe(R-ptp)₂] (ptp = 2-(1H-pyrazol-1-yl)-6-(1H-tetrazol-5-yl)pyridine) complexes.
• Authors of publication: Senthil Kumar, Kuppusamy; Vela, Sergi; Heinrich, Benoît; Suryadevara, Nithin; Karmazin, Lydia; Bailly, Corinne; Ruben, Mario
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 4
• Pages of publication: 1022 - 1031
• a: 10.671 ± 0.003 Å
• b: 14.937 ± 0.004 Å
• c: 19.407 ± 0.006 Å
• α: 103.999 ± 0.005°
• β: 98.116 ± 0.006°
• γ: 95.146 ± 0.005°
• Cell volume: 2946.6 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.199
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.1925
• Weighted residual factors for all reflections included in the refinement: 0.2373
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No