Information card for entry 4031819

Structure parameters

• Common name: 6a in manuscript
• Formula: C40 H48.46 Cl4 N4 O0.23 Si2
• Calculated formula: C40 H48 Cl4 N4 O0.229 Si2
• 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: 10.1041 ± 0.0012 Å
• b: 12.3922 ± 0.0014 Å
• c: 17.938 ± 0.002 Å
• α: 97.224 ± 0.002°
• β: 102.464 ± 0.002°
• γ: 101.81 ± 0.002°
• Cell volume: 2112.5 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.1165
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No