Information card for entry 7021400

Structure parameters

• Formula: C22.15 H23.6 Fe N6 O0.35 S2
• Calculated formula: C22.15 H23.6 Fe N6 O0.35 S2
• Title of publication: Complexes of a porphyrin-like N4-donor Schiff-base macrocycle.
• Authors of publication: Wilson Née Sanyal, Rajni K; Brooker, Sally
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 22
• Pages of publication: 7913 - 7923
• a: 13.422 ± 0.0012 Å
• b: 13.2166 ± 0.0011 Å
• c: 26.809 ± 0.002 Å
• α: 90°
• β: 98.708 ± 0.005°
• γ: 90°
• Cell volume: 4700.9 ± 0.7 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No