Information card for entry 4130010

Structure parameters

• Formula: C134 H144 Cl18 N10 O4 Si4
• Calculated formula: C134 H144 Cl18 N10 O4 Si4
• SMILES: c12cc3c4nc5Nc6c(c(C#C[Si](C(C)C)(C(C)C)C(C)C)c7c(c6C#C[Si](C(C)C)(C(C)C)C(C)C)cc6c(c7)cccc6)Nc5nc4c4cc5c6c(cc7c8c(c9cc(c1c1c3c4c6c7c91)C(=O)N(C2=O)c1c(cccc1C(C)C)C(C)C)nc1c(n8)Nc2c(c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3c(c2C#C[Si](C(C)C)(C(C)C)C(C)C)cc2c(c3)cccc2)N1)C(=O)N(C5=O)c1c(cccc1C(C)C)C(C)C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Coronene-Containing N-Heteroarenes: 13 Rings in a Row.
• Authors of publication: Endres, Alexander H.; Schaffroth, Manuel; Paulus, Fabian; Reiss, Hilmar; Wadepohl, Hubert; Rominger, Frank; Krämer, Roland; Bunz, Uwe H. F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 6
• Pages of publication: 1792 - 1795
• a: 10.9819 ± 0.0003 Å
• b: 14.4594 ± 0.0003 Å
• c: 21.1642 ± 0.0005 Å
• α: 87.3478 ± 0.0017°
• β: 88.199 ± 0.002°
• γ: 86.441 ± 0.002°
• Cell volume: 3349.25 ± 0.14 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.2041
• Weighted residual factors for all reflections included in the refinement: 0.2153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No