Information card for entry 7715705

Structure parameters

• Formula: C38 H44 Fe N10 O13
• Calculated formula: C38 H44 Fe N10 O13
• SMILES: [Fe]1234([n]5c(cc[nH]5)c5cccc(c6cc[nH][n]26)[n]15)[n]1c(cc[nH]1)c1cccc(c2cc[nH][n]42)[n]31.c1cccc2c(c3ccccc3c(c12)C(=O)[O-])C(=O)[O-].O.O.O.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: 11.9374 ± 0.0002 Å
• b: 14.5137 ± 0.0002 Å
• c: 23.8247 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4127.77 ± 0.1 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1238
• 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