Information card for entry 7105501

Structure parameters

• Formula: C46.75 H40.5 Cl1.5 F12 Fe N6 O0.5 P2
• Calculated formula: C46.75 H39.5 Cl1.5 F12 Fe N6 O0.5 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: 34.624 ± 0.007 Å
• b: 10.436 ± 0.002 Å
• c: 13.417 ± 0.003 Å
• α: 90°
• β: 99.02 ± 0.03°
• γ: 90°
• Cell volume: 4788.1 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No