Information card for entry 8105398

Structure parameters

• Formula: C27 H28 N2 O3 Si
• Calculated formula: C27 H28 N2 O3 Si
• SMILES: [Si](C#Cc1nc2ccc3c(C(=O)c4c(cccc4)C3=O)c2[nH]c1=O)(C(C)C)(C(C)C)C(C)C
• Title of publication: Crystal structure of 3-[(triisopropylsilanyl)-ethynyl]-6a,12a-dihydro-1H-1,4-diaza-benzo[α]anthracene-2,7,12-trione, C27H28N2O3Si
• Authors of publication: Zhu, Lei; Luo, Na; Chen, Jinyang; Zhang, Mingzhong; Zhao, Jingzhe; Miao, Shaobin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 5
• Pages of publication: 1129 - 1131
• a: 7.5098 ± 0.0004 Å
• b: 7.8881 ± 0.0004 Å
• c: 20.8904 ± 0.0014 Å
• α: 97.002 ± 0.005°
• β: 98.703 ± 0.005°
• γ: 95.739 ± 0.005°
• Cell volume: 1205.25 ± 0.12 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 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: 0.0946
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No