Information card for entry 7706334

Structure parameters

• Formula: C40 H36 B2 F8 N14 Zn
• Calculated formula: C36 H30 B2 F8 N12 Zn
• SMILES: [Zn]123([n]4c5ccccc5n(c4c4[n]1cccn4)C)([n]1c4ccccc4n(c1c1[n]2cccn1)C)[n]1c2ccccc2n(c1c1[n]3cccn1)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 11.8497 ± 0.0005 Å
• b: 13.0576 ± 0.0005 Å
• c: 14.6652 ± 0.0005 Å
• α: 77.91 ± 0.003°
• β: 83.652 ± 0.003°
• γ: 73.048 ± 0.004°
• Cell volume: 2119.41 ± 0.15 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No