Information card for entry 7039662

Structure parameters

• Formula: C42 H42 B2 Cl4 Fe N12 S6
• Calculated formula: C42 H42 B2 Cl4 Fe N12 S6
• Title of publication: Thermal and near-infrared light induced spin crossover in a mononuclear iron(ii) complex with a tetrathiafulvalene-fused dipyridophenazine ligand.
• Authors of publication: Pointillart, F.; Liu, X.; Kepenekian, M.; Le Guennic, B.; Golhen, S.; Dorcet, V.; Roisnel, T.; Cador, O.; You, Z.; Hauser, J.; Decurtins, S.; Ouahab, L.; Liu, S.-X.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 28
• Pages of publication: 11267 - 11271
• a: 12.8947 ± 0.0011 Å
• b: 14.289 ± 0.0012 Å
• c: 15.8971 ± 0.0014 Å
• α: 79.212 ± 0.004°
• β: 66.424 ± 0.004°
• γ: 72.272 ± 0.004°
• Cell volume: 2549.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No