Information card for entry 7118416

Structure parameters

• Common name: 2,6,10-tributylbenzo[lmn]phenanthridino[2,1,10,9-defgh][2,8]phenanthroline
• Chemical name: 2, 6,10-tributyl-1,5,9-triazacoronene
• Formula: C33 H33 N3
• Calculated formula: C33 H33 N3
• SMILES: c12c3c4c5nc(c6c4c4c1c(ccc2nc(c3cc5)CCCC)c(nc4cc6)CCCC)CCCC
• Title of publication: Parent and trisubstituted triazacoronenes: synthesis, crystal structure and physicochemical properties
• Authors of publication: Qitao Tan; Huanhuan Chen; Huaida Xia; Bingxin Liu; Bin Xu
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 537
• a: 8.299 ± 0.016 Å
• b: 12.11 ± 0.02 Å
• c: 13.39 ± 0.03 Å
• α: 76.13 ± 0.02°
• β: 87.13 ± 0.03°
• γ: 87.08 ± 0.03°
• Cell volume: 1304 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1221
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2619
• Weighted residual factors for all reflections included in the refinement: 0.3043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No