Information card for entry 7234940

Structure parameters

• Formula: C54 H90 N8 O7
• Calculated formula: C54 H90 N8 O7
• Title of publication: Monitoring the hydrogen bond net configuration and the dimensionality of aniline and phenyloxamate by adding 1H-pyrazole and isoxazole as substituents for molecular self-recognition
• Authors of publication: Oliveira, Willian X. C.; do Pim, Walace D.; Pinheiro, Carlos B.; Journaux, Yves; Julve, Miguel; Pereira, Cynthia L. M.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 17
• Pages of publication: 2818
• a: 17.8761 ± 0.0015 Å
• b: 20.1749 ± 0.0011 Å
• c: 31.536 ± 0.003 Å
• α: 90°
• β: 104.661 ± 0.008°
• γ: 90°
• Cell volume: 11003.1 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.136
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1947
• Weighted residual factors for all reflections included in the refinement: 0.2331
• 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: Yes
• Has Fobs: No