Information card for entry 1561449

Structure parameters

• Chemical name: 1,4-bis(4,9-Dihydro-o-benzeno-2H-naphtho-[2,3-d][1,2,3]triazolo)benzene
• Formula: C38 H24 N6
• Calculated formula: C38 H24 N6
• SMILES: c1(n2nc3c(C4c5ccccc5C3c3ccccc43)n2)ccc(cc1)n1nc2c(C3c4ccccc4C2c2ccccc32)n1
• Title of publication: Non-stackable molecules assemble into porous crystals displaying concerted cavity-changing motions
• Authors of publication: Kang, Taewon; Kim, Hongsik; Jeoung, Sungeun; Moon, Dohyun; Moon, Hoi Ri; Lee, Dongwhan
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 9.244 ± 0.0019 Å
• b: 6.649 ± 0.0013 Å
• c: 24.353 ± 0.005 Å
• α: 90°
• β: 98.58 ± 0.03°
• γ: 90°
• Cell volume: 1480.1 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• 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: 0.148
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.2131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.65303 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No