Information card for entry 4031821

Structure parameters

• Common name: 10 in manuscript
• Formula: C41 H49 Cl7 N4 Si2
• Calculated formula: C41 H49 Cl7 N4 Si2
• SMILES: [Si](C#Cc1c2Nc3c(Cl)ccc(Cl)c3Nc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3c(Cl)ccc(Cl)c3nc12)(C(C)C)(C(C)C)C(C)C.C(Cl)(Cl)Cl
• Title of publication: Halogenated Symmetrical Tetraazapentacenes: Synthesis, Structures, and Properties.
• Authors of publication: Engelhart, Jens U.; Paulus, Fabian; Schaffroth, Manuel; Vasilenko, Vladislav; Tverskoy, Olena; Rominger, Frank; Bunz, Uwe H. F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 3
• Pages of publication: 1198 - 1205
• a: 8.777 ± 0.002 Å
• b: 8.817 ± 0.002 Å
• c: 29.942 ± 0.007 Å
• α: 88.066 ± 0.006°
• β: 87.812 ± 0.006°
• γ: 76.754 ± 0.006°
• Cell volume: 2253.1 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1399
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No