Information card for entry 7214331

Structure parameters

• Formula: C36 H80 Cl4 Mg2 N24 O34
• Calculated formula: C36 H62 Cl4 Mg2 N24 O34
• 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: 10.915 ± 0.0002 Å
• b: 12.4577 ± 0.0002 Å
• c: 13.8264 ± 0.0002 Å
• α: 106.243 ± 0.001°
• β: 94.7355 ± 0.001°
• γ: 113.72 ± 0.001°
• Cell volume: 1611.32 ± 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: 0.0472
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No