Information card for entry 7036722

Structure parameters

• Formula: C37 H29 Cl3 Fe3 N10 Se2
• Calculated formula: C37 H28 Cl3.06 Fe3 N10 Se2
• Title of publication: Spin crossover in iron(ii) complexes with ferrocene-bearing triazole-pyridine ligands.
• Authors of publication: Romero-Morcillo, Tania; Valverde-Muñoz, Francisco Javier; Piñeiro-López, Lucía; Muñoz, M Carmen; Romero, Tomás; Molina, Pedro; Real, José A
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 43
• Pages of publication: 18911 - 18918
• a: 7.6611 ± 0.0004 Å
• b: 14.6644 ± 0.0005 Å
• c: 19.5707 ± 0.0008 Å
• α: 90°
• β: 106.768 ± 0.004°
• γ: 90°
• Cell volume: 2105.19 ± 0.16 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• 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: 0.1431
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.2162
• Weighted residual factors for all reflections included in the refinement: 0.2508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No