Information card for entry 7059156

Structure parameters

• Common name: tris(2-Picolylamine)-iron(ii) chloride ethanol 2-propanol solvate
• Chemical name: tris(2-Picolylamine)-iron(ii) chloride ethanol 2-propanol solvate
• Formula: C20.25 H30.5 Cl2 Fe N6 O
• Calculated formula: C20.26 H30.52 Cl2 Fe N6 O
• Title of publication: Chemical disorder and spin crossover in a mixed ethanol‒2-propanol solvate of FeII tris(2-picolylamine) dichloride
• Authors of publication: Chernyshov, Dmitry; Vangdal, Brita; Törnroos, Karl Wilhelm; Bürgi, Hans-Beat
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 6
• Pages of publication: 1277
• a: 11.4808 ± 0.0008 Å
• b: 21.93 ± 0.0012 Å
• c: 19.6473 ± 0.0011 Å
• α: 90°
• β: 94.923 ± 0.005°
• γ: 90°
• Cell volume: 4928.4 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1 (2*a+c,b,c)
• Hall space group symbol: -P 2ybc (1/2*x,y,-1/2*x+z)
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71058 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No