Information card for entry 7700093

Structure parameters

• Formula: C77 H91 Cl18 Fe3 N8 Ni
• Calculated formula: C77 H91 Cl18 Fe3 N8 Ni
• Title of publication: Stepwise oxidations of a nickel(ii)-iron(iii) heterobimetallic porphyrin dimer: structure, spectroscopic and theoretical investigation.
• Authors of publication: Kumar, Amit; Banerjee, Sayantani; Sarkar, Sabyasachi; Rath, Sankar Prasad
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 27
• Pages of publication: 10089 - 10103
• a: 13.612 ± 0.005 Å
• b: 19.1 ± 0.005 Å
• c: 19.395 ± 0.005 Å
• α: 110.957 ± 0.005°
• β: 107.386 ± 0.005°
• γ: 97.54 ± 0.005°
• Cell volume: 4330 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1036
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No