Information card for entry 4126979

Structure parameters

• Common name: {(μ-bipy)[FeL5i(MeOH)]2.2 MeOH}
• Formula: C62 H64 Fe2 N10 O16
• Calculated formula: C62 H64 Fe2 N10 O16
• SMILES: C1(=C(C=[N]2c3cc4nc5c(nc4cc3[N]3=CC(=C(O[Fe]23([n]2ccc(cc2)c2cc[n](cc2)[Fe]234([N](=CC(=C(O3)C)C(=O)OC)c3cc6nc7ccccc7nc6cc3[N]2=CC(=C(O4)C)C(=O)OC)[OH]C)(O1)[OH]C)C)C(=O)OC)cccc5)C(=O)OC)C.CO.CO
• Title of publication: Spin crossover iron(II) coordination polymer with fluorescent properties: correlation between emission properties and spin state.
• Authors of publication: Lochenie, Charles; Schötz, Konstantin; Panzer, Fabian; Kurz, Hannah; Maier, Bernadette; Puchtler, Florian; Agarwal, Seema; Köhler, Anna; Weber, Birgit
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 7.9947 ± 0.0004 Å
• b: 13.5976 ± 0.0005 Å
• c: 14.9636 ± 0.0007 Å
• α: 65.731 ± 0.003°
• β: 82.036 ± 0.004°
• γ: 82.58 ± 0.004°
• Cell volume: 1463.91 ± 0.12 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No