Information card for entry 7703091

Structure parameters

• Formula: C23 H20 N14 O5 Zn
• Calculated formula: C23 H20 N14 O5 Zn
• 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: 10.9722 ± 0.0008 Å
• b: 22.0874 ± 0.0018 Å
• c: 22.1996 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5380 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0528
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No