Information card for entry 7056659

Structure parameters

• Common name: rotaxane
• Formula: C31 H33 Cl N5 O4
• Calculated formula: C31 H33 Cl N5 O4
• 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
• a: 9.6985 ± 0.0007 Å
• b: 11.4602 ± 0.0009 Å
• c: 14.9575 ± 0.0012 Å
• α: 80.519 ± 0.004°
• β: 73.258 ± 0.004°
• γ: 76.892 ± 0.004°
• Cell volume: 1541.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No