Information card for entry 1575899

Structure parameters

• Chemical name: DPP-H
• Formula: C362 H338 Cl6 N12
• Calculated formula: C362 H338 Cl6 N12
• 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: 23.698 ± 0.005 Å
• b: 27.615 ± 0.006 Å
• c: 31.597 ± 0.006 Å
• α: 90 ± 0.03°
• β: 94.03 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 20627 ± 7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2899
• Residual factor for significantly intense reflections: 0.166
• Weighted residual factors for significantly intense reflections: 0.3727
• Weighted residual factors for all reflections included in the refinement: 0.4246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.273
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No