Information card for entry 7711796

Structure parameters

• Formula: C83 H101 Cl10 Fe2 N9 Ni2
• Calculated formula: C82 H99 Cl8 Fe2 N9 Ni2
• Title of publication: Control of spin coupling through a redox-active bridge in a dinickel(II) porphyrin dimer: step-wise oxidations enable isolations of a chlorin-porphyrin heterodimer and a dication diradical with a singlet ground state.
• Authors of publication: Pandit, Younis Ahmad; Usman, Mohammad; Sarkar, Anindya; Shah, Syed Jehanger; Rath, Sankar Prasad
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 877 - 891
• a: 11.611 ± 0.005 Å
• b: 16.277 ± 0.005 Å
• c: 25.683 ± 0.005 Å
• α: 78.362 ± 0.005°
• β: 80.479 ± 0.005°
• γ: 69.654 ± 0.005°
• Cell volume: 4433 ± 3 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: 0.1941
• Residual factor for significantly intense reflections: 0.104
• Weighted residual factors for significantly intense reflections: 0.1838
• Weighted residual factors for all reflections included in the refinement: 0.222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No