Information card for entry 1508348

Structure parameters

• Chemical name: 1,4-bis((triisopropylsilyl)ethynyl)-6,13-dihydro-5,6,7,12,13,14-hexaazapentacene
• Formula: C38 H50 N6 Si2
• Calculated formula: C38 H50 N6 Si2
• SMILES: [Si](C#Cc1c2nc3Nc4nc5ccccc5nc4Nc3nc2c(cc1)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)(C(C)C)C(C)C
• Title of publication: Highly electron-deficient hexaazapentacenes and their dihydro precursors.
• Authors of publication: He, Zikai; Mao, Renxin; Liu, Danqing; Miao, Qian
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 4190 - 4193
• a: 9.048 ± 0.014 Å
• b: 12.658 ± 0.018 Å
• c: 17.48 ± 0.03 Å
• α: 92.57 ± 0.03°
• β: 94.61 ± 0.03°
• γ: 101.66 ± 0.03°
• Cell volume: 1950 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1284
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.2001
• Weighted residual factors for all reflections included in the refinement: 0.2336
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No