Information card for entry 7046072

Structure parameters

• Formula: C22 H28 Br2 Cl Fe N4 O6
• Calculated formula: C22 H28 Br2 Cl Fe N4 O6
• Title of publication: Selecting the spin crossover profile with controlled crystallization of mononuclear Fe(iii) polymorphs.
• Authors of publication: Vicente, Ana I.; Ferreira, Liliana P.; Carvalho, Maria de Deus; Rodrigues, Vítor H N; Dîrtu, Marinela M; Garcia, Yann; Calhorda, Maria José; Martinho, Paulo N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 20
• Pages of publication: 7013 - 7019
• a: 9.7817 ± 0.0009 Å
• b: 23.4602 ± 0.0019 Å
• c: 11.8961 ± 0.0008 Å
• α: 90°
• β: 103.885 ± 0.002°
• γ: 90°
• Cell volume: 2650.2 ± 0.4 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 7
• 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: 0.0482
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No