Information card for entry 1575898

Structure parameters

• Chemical name: DPP-P
• Formula: C345 H340 N10
• Calculated formula: C345 H340 N10
• Title of publication: Supercycloalkanes: dihydropyrazine-embedded macrocycles with flexible conformations resembling cycloalkanes
• Authors of publication: Qiu, Shuhai; Zhang, Li; Qu, Da-Hui; Wang, Zhaohui
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 43
• Pages of publication: 20464 - 20472
• a: 31.155 ± 0.003 Å
• b: 37.425 ± 0.004 Å
• c: 33.005 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 38483 ± 7 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.2219
• Residual factor for significantly intense reflections: 0.1275
• Weighted residual factors for significantly intense reflections: 0.2731
• Weighted residual factors for all reflections included in the refinement: 0.3138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No