Information card for entry 4321308

Structure parameters

• Chemical name: [Fe(TMCP)(OH2)(HOEt)](ClO4).[Fe(TMCP)(OH2)(HOEt)](H2O)(ClO4).(CHCl3)5
• Formula: C52.5 H63.5 Cl8.5 Fe N4 O14.5
• Calculated formula: C52.5 H57 Cl8.5 Fe N4 O14.5
• Title of publication: An Integrated Approach to the Mid-Spin State (S= 3/2) in Six-Coordinate Iron(III) Chiroporphyrins
• Authors of publication: Jean-Pierre Simonato; Jacques Pécaut; Laurent Le Pape; Jean-Louis Oddou; Claudine Jeandey; Maoyu Shang; W. Robert Scheidt; Jacek Wojaczyński; Stanisław Wołowiec; Lechosław Latos-Grażyński; Jean-Claude Marchon
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 3978 - 3987
• a: 13.1966 ± 0.0002 Å
• b: 13.89 ± 0.0002 Å
• c: 17.81 Å
• α: 79.215 ± 0.001°
• β: 76.486 ± 0.001°
• γ: 89.173 ± 0.001°
• Cell volume: 3116.66 ± 0.07 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No