Information card for entry 1529080

Structure parameters

• Formula: C68 H71 N4 O4.5
• Calculated formula: C68 H71 N4 O4.5
• Title of publication: A crystalline sponge based on dispersive forces suitable for X-ray structure determination of included molecular guests
• Authors of publication: Sanna, Elena; Escudero-Adán, Eduardo C.; Bauzá, Antonio; Ballester, Pablo; Frontera, Antonio; Rotger, Carmen; Costa, Antonio
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5466
• a: 34.814 ± 0.002 Å
• b: 5.8498 ± 0.0004 Å
• c: 27.956 ± 0.002 Å
• α: 90°
• β: 98.517 ± 0.002°
• γ: 90°
• Cell volume: 5630.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No