Information card for entry 4023189

Structure parameters

• Formula: C170 H190 N10
• Calculated formula: C170 H190 N10
• SMILES: c12cc(cc(c1)N(Cc1ccccc1)c1cc(cc(c1)N(Cc1ccccc1)c1cc(cc(N(Cc3ccccc3)c3cc(cc(N(Cc4ccccc4)c4cc(cc(N(c5cc(cc(c5)N(Cc5ccccc5)c5cc(cc(N(Cc6ccccc6)c6cc(cc(N(Cc7ccccc7)c7cc(cc(N(Cc8ccccc8)c8cc(cc(N2Cc2ccccc2)c8)C(C)(C)C)c7)C(C)(C)C)c6)C(C)(C)C)c5)C(C)(C)C)C(C)(C)C)Cc2ccccc2)c4)C(C)(C)C)c3)C(C)(C)C)c1)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis, Structure, and Conformation of Aza[1~n~]metacyclophanes
• Authors of publication: Matthew Vale; Maren Pink; Suchada Rajca; Andrzej Rajca
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 27 - 35
• a: 13.2554 ± 0.0013 Å
• b: 13.9695 ± 0.0014 Å
• c: 19.4184 ± 0.0019 Å
• α: 87.48 ± 0.003°
• β: 85.16 ± 0.002°
• γ: 81.579 ± 0.002°
• Cell volume: 3542.5 ± 0.6 ų
• Cell temperature: 136 ± 2 K
• Ambient diffraction temperature: 136 ± 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: 0.1178
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No