Information card for entry 7056661

Structure parameters

• Common name: 1,5-thread-p-Ph-Cl
• Chemical name: '1,2-bis(aminocarbonyl-(3'-(4"-chlorophenyl)-1'- (1',1'-tert-butyl)-1H-pyrazole-5'-il))-ethane'
• Formula: C15 H17 Cl N3 O
• Calculated formula: C15 H17 Cl N3 O
• 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: 26.6417 ± 0.0008 Å
• b: 11.3041 ± 0.0003 Å
• c: 9.7939 ± 0.0002 Å
• α: 90°
• β: 91.318 ± 0.002°
• γ: 90°
• Cell volume: 2948.75 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No