Information card for entry 7130106

Structure parameters

• Chemical name: C136H46N2
• Formula: C136 H46 N2
• Calculated formula: C136 H46 N2
• Title of publication: Stereoelectronically-induced allosteric binding: shape complementarity promotes positive cooperativity in fullerene/buckybowl complexes
• Authors of publication: Larsen, Eric S.; Ahumada, Guillermo; Sultane, Prakash R.; Bielawski, Christopher W.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 11.115 ± 0.0001 Å
• b: 12.5618 ± 0.0002 Å
• c: 16.5098 ± 0.0002 Å
• α: 94.211 ± 0.001°
• β: 108.419 ± 0.001°
• γ: 111.7 ± 0.001°
• Cell volume: 1984.2 ± 0.05 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.2353
• Weighted residual factors for all reflections included in the refinement: 0.2371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No