Information card for entry 7228664

Structure parameters

• Formula: C42.6 H52.8 N2 O10.52 S1.8
• Calculated formula: C42.6 H52.8 N2 O10.521 S1.8
• Title of publication: Hydrogen Bonded Molecular Capsule: Probing Role of Water Molecules for Capsule Formation in a Modified Cyclotricatechylene
• Authors of publication: Purohit, Chandra Shekhar; Illa, Giri teja; Hazra, Sohan; Satha, Pardhasaradhi
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 16.8196 ± 0.0007 Å
• b: 14.4225 ± 0.0005 Å
• c: 17.2295 ± 0.0008 Å
• α: 90°
• β: 99.568 ± 0.003°
• γ: 90°
• Cell volume: 4121.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1042
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.2154
• Weighted residual factors for all reflections included in the refinement: 0.2409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No