Information card for entry 7214332

Structure parameters

• Formula: C36 H86 Cl8 Mg4 N24 O37
• Calculated formula: C36 H76.048 Cl8 Mg4 N24 O37
• Title of publication: Unexpected crystallization of the metastable tubular coordination polymer of cucurbit[6]uril with magnesium ions which spontaneously transforms into a discrete coordination complex
• Authors of publication: Danylyuk, Oksana; Fedin, Vladimir P.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 3699
• a: 12.4536 ± 0.0002 Å
• b: 12.4913 ± 0.0002 Å
• c: 13.0575 ± 0.0002 Å
• α: 110.575 ± 0.001°
• β: 102.185 ± 0.001°
• γ: 98.7109 ± 0.001°
• Cell volume: 1801.45 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0516
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No