Information card for entry 7111951

Structure parameters

• Formula: C148 H98 N4 Si6
• Calculated formula: C148 H98 N4 Si6
• SMILES: C(#Cc1ccc(c2c1nc1c(n2)c2c3c(c4nc5c(C#C[Si](c6ccccc6)(c6ccccc6)c6ccccc6)ccc(C#C[Si](c6ccccc6)(c6ccccc6)c6ccccc6)c5nc4c4c3c1cc(C#C[Si](c1ccccc1)(c1ccccc1)c1ccccc1)c4)cc(C#C[Si](c1ccccc1)(c1ccccc1)c1ccccc1)c2)C#C[Si](c1ccccc1)(c1ccccc1)c1ccccc1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Twisted pyrene-fused azaacenes
• Authors of publication: Sandeep More; Sunil Choudhary; Alexander Higelin; Ingo Krossing; Manuel Melle-Franco; Aurelio Mateo-Alonso
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1976
• a: 17.4521 ± 0.0004 Å
• b: 19.5717 ± 0.0005 Å
• c: 20.2714 ± 0.0005 Å
• α: 90°
• β: 101.544 ± 0.0016°
• γ: 90°
• Cell volume: 6784 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No