Information card for entry 7715706

Structure parameters

• Formula: C31 H32 Fe N10 O11
• Calculated formula: C31 H32 Fe N10 O11
• SMILES: c1cc2c3cccc4c5cc[nH][n]5[Fe]56([n]2[nH]1)([n]34)[n]1c(cc[nH]1)c1cccc(c2cc[nH][n]62)[n]51.C(=O)(c1cc(C(=O)[O-])cc(C(=O)O)c1)[O-].O.O.O.O.O
• Title of publication: Hydrogen-bonded assemblies of iron(II) spin crossover complexes.
• Authors of publication: Jornet-Mollá, Verónica; Rodríguez-Tarrazó, Marina I; Dolz-Lozano, Miquel J; Giménez-Saiz, Carlos; Romero, Francisco M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 7848 - 7856
• a: 8.1212 ± 0.0002 Å
• b: 31.2063 ± 0.0008 Å
• c: 13.5547 ± 0.0004 Å
• α: 90°
• β: 96.059 ± 0.003°
• γ: 90°
• Cell volume: 3416.01 ± 0.16 ų
• Cell temperature: 120 ± 0.14 K
• Ambient diffraction temperature: 120 ± 0.14 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1994
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.2055
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No