Information card for entry 7114191

Structure parameters

• Common name: Ni PQ
• Formula: C111 H47 Cl4 F30 N12 Ni2 O4
• Calculated formula: C110.375 H39 Cl4 F30 N12 Ni2 O4
• Title of publication: Conformational landscape surfing induced by off-on π‒π stacking in a porphyrin‒quinone dyad
• Authors of publication: Nurco, Daniel J.; Smith, Kevin M.; Fajer, Jack
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 24
• Pages of publication: 2982
• a: 31.037 ± 0.005 Å
• b: 22.693 ± 0.004 Å
• c: 30.799 ± 0.005 Å
• α: 90°
• β: 100.047 ± 0.004°
• γ: 90°
• Cell volume: 21360 ± 6 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1741
• Residual factor for significantly intense reflections: 0.1233
• Weighted residual factors for significantly intense reflections: 0.3019
• Weighted residual factors for all reflections included in the refinement: 0.3487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No