Information card for entry 4511922

Structure parameters

• Common name: RsC1, bpa, acetonitrile
• Chemical name: C-methylresorcinol[4]arene, trans-1,2-Bis(4-pyridyl)acetylene, acetonitrile
• Formula: C66 H63 N9 O8
• Calculated formula: C66 H58 N9 O8
• Title of publication: Engineering Void Space Enclosed within Resorcin[4]arene-Based Supramolecular Frameworks
• Authors of publication: Patil, Rahul S.; Mossine, Andrew V.; Kumari, Harshita; Barnes, Charles L.; Atwood, Jerry L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 5212
• a: 10.129 ± 0.0018 Å
• b: 25.369 ± 0.004 Å
• c: 11.478 ± 0.002 Å
• α: 90°
• β: 91.57 ± 0.002°
• γ: 90°
• Cell volume: 2948.3 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1028
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1723
• Weighted residual factors for all reflections included in the refinement: 0.2004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No