Information card for entry 7706332

Structure parameters

• Formula: C36 H30 Cl2 Fe N12 O8
• Calculated formula: C36 H30 Cl2 Fe N12 O8
• SMILES: [Fe]123([n]4c5ccccc5n(c4c4[n]1cccn4)C)([n]1c4ccccc4n(c1c1[n]2cccn1)C)[n]1c2ccccc2n(c1c1[n]3cccn1)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Tuning spin-crossover transition temperatures in non-symmetrical homoleptic meridional/facial [Fe(didentate)₃]²⁺ complexes: what for and who cares about it?
• Authors of publication: Deorukhkar, Neel; Besnard, Céline; Guénée, Laure; Piguet, Claude
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 4
• Pages of publication: 1206 - 1223
• a: 14.9848 ± 0.0003 Å
• b: 14.7075 ± 0.0003 Å
• c: 17.1641 ± 0.0003 Å
• α: 90°
• β: 93.9532 ± 0.0015°
• γ: 90°
• Cell volume: 3773.78 ± 0.13 ų
• Cell temperature: 281 ± 8 K
• Ambient diffraction temperature: 281 ± 8 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: 0.0603
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No