Information card for entry 7711795

Structure parameters

• Formula: C168 H206 Cl12 N18 Ni4
• Calculated formula: C168 H206 Cl12 N18 Ni4
• 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: 13.302 ± 0.005 Å
• b: 20.676 ± 0.005 Å
• c: 28.534 ± 0.005 Å
• α: 90°
• β: 97.621 ± 0.005°
• γ: 90°
• Cell volume: 7778 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1927
• Weighted residual factors for all reflections included in the refinement: 0.2223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No