Information card for entry 1557571

Structure parameters

• Formula: C44 H44 N4 O11
• Calculated formula: C44 H44 N4 O11
• Title of publication: Supramolecular chemistry under mechanochemical conditions: a small molecule template generated and integrated into a molecular-to-supramolecular and back-to-molecular cascade reaction
• Authors of publication: Yelgaonkar, Shweta P.; Swenson, Dale C.; MacGillivray, Leonard R.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 3569 - 3573
• a: 10.9162 ± 0.0011 Å
• b: 11.3807 ± 0.0011 Å
• c: 31.809 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3951.8 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No