Information card for entry 2235127

Structure parameters

• Chemical name: 3-Phenyl-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethyl-1-ethyne- 1-carboximidamidium bromide
• Formula: C13 H17 Br N2
• Calculated formula: C13 H17 Br N2
• SMILES: [Br-].C(=[N+](C)C)(N(C)C)C#Cc1ccccc1
• Title of publication: 3-Phenyl-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethyl-1-ethyne-1-carboximidamidium bromide
• Authors of publication: Tiritiris, Ioannis; Kantlehner, Willi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1812
• a: 13.1009 ± 0.0008 Å
• b: 10.6538 ± 0.0006 Å
• c: 9.6611 ± 0.0006 Å
• α: 90°
• β: 100.276 ± 0.003°
• γ: 90°
• Cell volume: 1326.81 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes