Information card for entry 7226545

Structure parameters

• Formula: C50 H56 N2 Si2
• Calculated formula: C50 H56 N2 Si2
• SMILES: [Si](C#Cc1c2nc3c(nc2c(c2c1cc1ccccc1c2)C#C[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1c1ccccc31)(C(C)C)(C(C)C)C(C)C
• Title of publication: Diazapentacene derivatives: synthesis, properties, and structures
• Authors of publication: Hoff, John J.; Zhu, Lei; Dong, Yutong; Albers, Thomas; Steel, Peter J.; Cui, Xianwei; Wen, Ying; Lebedyeva, Iryna; Miao, Shaobin
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 90
• Pages of publication: 86824
• a: 8.7368 ± 0.0006 Å
• b: 14.7568 ± 0.0011 Å
• c: 17.2163 ± 0.0011 Å
• α: 83.552 ± 0.006°
• β: 77.427 ± 0.006°
• γ: 76.645 ± 0.006°
• Cell volume: 2103.3 ± 0.3 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1313
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.251
• Weighted residual factors for all reflections included in the refinement: 0.3022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No