Information card for entry 7106779

Structure parameters

• Formula: C33 H33 N15
• Calculated formula: C33 H33 N15
• SMILES: c12nc(ccc2)N(c2ncnc(N(c3nc(N(c4ncnc(N(c5nc(N(c6cc(ncn6)N1C)C)ccc5)C)c4)C)ccc3)C)c2)C
• Title of publication: Synthesis of 1,3,5-alternate azacalix[3]pyridine[3]pyrimidine and its complexation with fullerenes via multiple p/p and CH/p interactions
• Authors of publication: Li-Xia Wang; Liang Zhao; De-Xian Wang; Mei-Xiang Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 9690
• a: 15.18 ± 0.002 Å
• b: 15.18 ± 0.002 Å
• c: 27.583 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5504.5 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.1914
• Weighted residual factors for all reflections included in the refinement: 0.2049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No