Information card for entry 4024247

Structure parameters

• Chemical name: cif-1-Bromo-4-4(4-nitrophenyl)but-1-en-3-yne
• Formula: C10 H6 Br N O2
• Calculated formula: C10 H6 Br N O2
• SMILES: Br\C=C/C#Cc1ccc(N(=O)=O)cc1
• Title of publication: Synthesis and Characterization of Tetrathiafulvalene-Substituted Di- and Tetraethynylethenes with p-Nitrophenyl Acceptors
• Authors of publication: Asbjørn S. Andersson; Lasse Kerndrup; Anders Ø. Madsen; Kristine Kilså; Mogens Brøndsted Nielsen; Philip R. La Porta; Ivan Biaggio
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 375 - 382
• a: 7.203 ± 0.001 Å
• b: 7.444 ± 0.0014 Å
• c: 9.295 ± 0.001 Å
• α: 82.759 ± 0.01°
• β: 73.703 ± 0.01°
• γ: 89.824 ± 0.012°
• Cell volume: 474.28 ± 0.12 ų
• Cell temperature: 122 ± 5 K
• Ambient diffraction temperature: 122.4 ± 0.5 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: 0.0408
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No