Information card for entry 2300094

Structure parameters

• Common name: tris(2-Picolylamine)-iron(ii) chloride ethanol solvate
• Chemical name: tris(2-Picolylamine)-iron(ii) chloride ethanol solvate
• Formula: C20 H30 Cl2 Fe N6 O
• Calculated formula: C20 H30 Cl2 Fe N6 O
• SMILES: [Fe]123([n]4ccccc4C[NH2]1)([n]1c(cccc1)C[NH2]2)[NH2]Cc1[n]3cccc1.[Cl-].[Cl-].OCC
• Title of publication: The LIESST state of [Fe(pic)~3~]Cl~2~.EtOH ‒ the superstructure under continuous irradiation
• Authors of publication: Kusz, Joachim; Schollmeyer, Dieter; Spiering, Hartmunt; Gütlich, Philipp
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2005
• Journal volume: 38
• Journal issue: 3
• Pages of publication: 528 - 536
• a: 10.7098 ± 0.0017 Å
• b: 21.5711 ± 0.0013 Å
• c: 11.356 ± 0.004 Å
• α: 90°
• β: 116.62 ± 0.03°
• γ: 90°
• Cell volume: 2345.4 ± 1.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0853
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No