Information card for entry 2236637

Structure parameters

• Chemical name: 4-Nitro-1-[(trimethylsilyl)ethynyl]benzene
• Formula: C11 H13 N O2 Si
• Calculated formula: C11 H13 N O2 Si
• SMILES: C(#Cc1ccc(cc1)N(=O)=O)[Si](C)(C)C
• Title of publication: 4-Nitro-1-[(trimethylsilyl)ethynyl]benzene: low-temperature polymorph at 100K
• Authors of publication: Millican, Jasmine N.; Fronczek, Frank R.; Watkins, Steve F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2652
• a: 10.222 ± 0.002 Å
• b: 7.128 ± 0.002 Å
• c: 16.537 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1204.9 ± 0.5 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Cell measurement pressure: 101.3 kPa
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes