Information card for entry 7105500

Structure parameters

• Formula: C38.68 H34.47 F12 Fe N6 O2.56 P2
• Calculated formula: C38.678 H32 F12 Fe N6 O2.558 P2
• Title of publication: π-Stacking and hydrogen bonding direct diastereoselectivity in one-pot syntheses of octahedral iron(ii) complexes
• Authors of publication: Constable, Edwin C.; Zhang, Guoqi; Housecroft, Catherine E.; Neuburger, Markus; Zampese, Jennifer A.
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 18
• Pages of publication: 3077 - 3079
• a: 24.077 ± 0.002 Å
• b: 10.3578 ± 0.001 Å
• c: 18.6921 ± 0.0016 Å
• α: 90°
• β: 116.081 ± 0.004°
• γ: 90°
• Cell volume: 4186.9 ± 0.7 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections: 0.0969
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No