Information card for entry 7056660

Structure parameters

• Common name: thread 1,3-pyrazole
• Chemical name: '1,2-bis(aminocarbonyl-(5'-phenyl)-(1'-tert-butyl)-1H-pyrazole-3'-il)-ethane'
• Formula: C30 H36 N6 O2
• Calculated formula: C30 H36 N6 O2
• SMILES: c1(cc(n(n1)C(C)(C)C)c1ccccc1)C(=O)NCCNC(=O)c1cc(n(n1)C(C)(C)C)c1ccccc1
• 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: 6.9687 ± 0.0003 Å
• b: 12.1818 ± 0.0006 Å
• c: 16.6042 ± 0.0009 Å
• α: 90°
• β: 99.584 ± 0.002°
• γ: 90°
• Cell volume: 1389.88 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No