Information card for entry 7056662

Structure parameters

• Common name: thread-1,5-fenil
• Chemical name: '1,2-bis(aminocarbonyl-(3'-phenyl)-(1'(tert-butyl)-1H-pyrazole-5'-il)ethane'
• Formula: C30 H36 N6 O2
• Calculated formula: C30 H36 N6 O2
• SMILES: O=C(NCCNC(=O)c1n(nc(c1)c1ccccc1)C(C)(C)C)c1n(nc(c2ccccc2)c1)C(C)(C)C
• Title of publication: Competition Between the Donor and Acceptor Hydrogen Bonds of the Threads in the Formation of [2]Rotaxane by Clipping Reaction
• Authors of publication: Martins, Marcos A. P.; Zimmer, Geórgia Cristiane; Rodrigues, Leticia V.; Orlando, Tainára; Buriol, Lilian; Alajarin, Mateo; Berna, Jose; Frizzo, Clarissa Piccinin; Bonacorso, Helio Gauze; Zanatta, Nilo
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 22
• Pages of publication: 13303 - 13318
• a: 13.0096 ± 0.001 Å
• b: 18.5432 ± 0.0014 Å
• c: 12.0412 ± 0.0009 Å
• α: 90°
• β: 100.744 ± 0.003°
• γ: 90°
• Cell volume: 2853.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1086
• Residual factor for significantly intense reflections: 0.0996
• Weighted residual factors for significantly intense reflections: 0.3381
• Weighted residual factors for all reflections included in the refinement: 0.3454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No