Information card for entry 4321307

Structure parameters

• Chemical name: [Fe(TMCP)(OH2)(HOEt)]2[Fe(TMCP)(HOEt)2](ClO4)3.(EtOH)2.(CHCl3)1.45
• Formula: C157.46 H197.46 Cl7.36 Fe3 N12 O44
• Calculated formula: C157.454 H195.454 Cl7.362 Fe3 N12 O44
• 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: 47.576 ± 0.002 Å
• b: 12.9029 ± 0.0015 Å
• c: 13.664 ± 0.002 Å
• α: 90°
• β: 97.353 ± 0.004°
• γ: 90°
• Cell volume: 8318.9 ± 1.6 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections: 0.1754
• Weighted residual factors for significantly intense reflections: 0.1604
• Goodness-of-fit parameter for all reflections: 1.022
• Goodness-of-fit parameter for significantly intense reflections: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No