Information card for entry 4030300

Structure parameters

• Common name: 1a in manuscript
• Formula: C48 H56 N2 Si2
• Calculated formula: C51 H56 N2 Si2
• SMILES: [Si](C#Cc1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3cc4C5c6c(C(c4cc3nc12)c1c5cccc1)cccc6)(C(C)C)(C(C)C)C(C)C
• Title of publication: Soluble Diazaiptycenes: Materials for Solution-Processed Organic Electronics.
• Authors of publication: Biegger, Philipp; Stolz, Sebastian; Intorp, Sebastian N.; Zhang, Yexiang; Engelhart, Jens U.; Rominger, Frank; Hardcastle, Kenneth I.; Lemmer, Uli; Qian, Xuhong; Hamburger, Manuel; Bunz, U. H. F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 582
• a: 16.33 ± 0.02 Å
• b: 20.33 ± 0.03 Å
• c: 14.711 ± 0.019 Å
• α: 90°
• β: 99.3 ± 0.02°
• γ: 90°
• Cell volume: 4820 ± 11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1998
• Residual factor for significantly intense reflections: 0.1369
• Weighted residual factors for significantly intense reflections: 0.3663
• Weighted residual factors for all reflections included in the refinement: 0.4113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.415
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No