Information card for entry 7045930

Structure parameters

• Formula: C48 H78 Cl4 Fe2 N12 O3
• Calculated formula: C48 H78 Cl4 Fe2 N12 O3
• Title of publication: Spin crossover Fe(ii) complexes of a cross-bridged cyclam derivative.
• Authors of publication: Drahoš, Bohuslav; Trávníček, Zdeněk
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 17
• Pages of publication: 6134 - 6145
• a: 23.5964 ± 0.0015 Å
• b: 13.0895 ± 0.0009 Å
• c: 17.5179 ± 0.0012 Å
• α: 90°
• β: 111.314 ± 0.002°
• γ: 90°
• Cell volume: 5040.6 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0747
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0986
• 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: Yes
• Has Fobs: No