Information card for entry 7036287

Structure parameters

• Common name: QD-Fe(III)PPIX acetonitrile solvate
• Formula: C110 H113.94 Fe2 N13 O12.47
• Calculated formula: C110 H104 Fe2 N13 O12.467
• Title of publication: Alkoxide coordination of iron(iii) protoporphyrin IX by antimalarial quinoline methanols: a key interaction observed in the solid-state and solution.
• Authors of publication: Gildenhuys, Johandie; Sammy, Chandre J.; Müller, Ronel; Streltsov, Victor A.; le Roex, Tanya; Kuter, David; de Villiers, Katherine A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 38
• Pages of publication: 16767 - 16777
• a: 15.787 ± 0.002 Å
• b: 16.517 ± 0.003 Å
• c: 18.303 ± 0.003 Å
• α: 90°
• β: 97.155 ± 0.002°
• γ: 90°
• Cell volume: 4735.4 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No