Information card for entry 7152738

Structure parameters

• Formula: C38 H38 Br2 N18 O20.25
• Calculated formula: C38 H38 Br2.01 N18 O20.25
• Title of publication: Regioselective photodimerization of pyridyl-butadienes within cucurbit[8]uril cavities.
• Authors of publication: Maddipatla, Murthy V. S. N.; Pattabiraman, Mahesh; Natarajan, Arunkumar; Srivastav, Karan; Mague, Joel T.; Ramamurthy, V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 46
• Pages of publication: 9219 - 9222
• a: 16.077 ± 0.002 Å
• b: 17.39 ± 0.003 Å
• c: 21.894 ± 0.003 Å
• α: 90°
• β: 109.049 ± 0.002°
• γ: 90°
• Cell volume: 5785.9 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1448
• Residual factor for significantly intense reflections: 0.1181
• Weighted residual factors for significantly intense reflections: 0.3057
• Weighted residual factors for all reflections included in the refinement: 0.3167
• Goodness-of-fit parameter for all reflections included in the refinement: 2.421
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No