Information card for entry 7056362

Structure parameters

• Formula: C55 H88 Ca2 Cl4 N20 O21
• Calculated formula: C55 H70 Ca2 Cl4 N20 O21
• SMILES: [Ca]12345([Cl][Ca]6789([O]=C%10N%11C%12N%13C(=[O]1)N1C(N%10CN%10C%14N(C(=[O]5)N5CN%15C(=[O]4)N4CN%16C(=[O]3)N3CN%17C(=[O]2)N(C%13)C2N(C%11)C(=[O]6)N(C%17C62CCCC6)CN2C(=[O]7)N(C%16C6(C32)CCCC6)CN2C(=[O]8)N(C%15C3(C42)CCCC3)CN(C%10=[O]9)C5C2%14CCCC2)C1)C1%12CCCC1)[OH2])[OH2].[Cl-].[Cl-].[Cl-].O.O.O.O.O.O.O.O.O
• Title of publication: Helianthus-like Cucurbit[4]uril and Cucurbit[5]uril analogues
• Authors of publication: Wu, Yufan; Xu, Lixi; Shen, Yenan; Wang, Yang; Wang, Qiaochun
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 15
• Pages of publication: 6991 - 6994
• a: 15.086 ± 0.004 Å
• b: 17.048 ± 0.004 Å
• c: 17.876 ± 0.008 Å
• α: 103.16 ± 0.005°
• β: 110.463 ± 0.006°
• γ: 107.684 ± 0.004°
• Cell volume: 3806 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1471
• Residual factor for significantly intense reflections: 0.1187
• Weighted residual factors for significantly intense reflections: 0.3621
• Weighted residual factors for all reflections included in the refinement: 0.3927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.483
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No