Information card for entry 4031861

Structure parameters

• Formula: C12 H15 N5
• Calculated formula: C12 H15 N5
• SMILES: n12nnnc2NCCC(CC1)c1ccccc1
• Title of publication: Remodeling and Enhancing Schmidt Reaction Pathways in Hexafluoroisopropanol.
• Authors of publication: Motiwala, Hashim F.; Charaschanya, Manwika; Day, Victor W.; Aubé, Jeffrey
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 4
• Pages of publication: 1593 - 1609
• a: 5.991 ± 0.0006 Å
• b: 28.946 ± 0.003 Å
• c: 7.1474 ± 0.0007 Å
• α: 90°
• β: 111.95 ± 0.006°
• γ: 90°
• Cell volume: 1149.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0697
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1895
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No