Information card for entry 1561451

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: 11.9199 ± 0.0008 Å
• b: 6.4841 ± 0.0004 Å
• c: 24.7395 ± 0.0015 Å
• α: 90°
• β: 91.495 ± 0.004°
• γ: 90°
• Cell volume: 1911.5 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1163
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.2342
• Weighted residual factors for all reflections included in the refinement: 0.252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No