Information card for entry 4134228

Structure parameters

• Formula: C9 H17 N3 O
• Calculated formula: C9 H17 N3 O
• SMILES: O=C1N=C(N(CCCCCC)C1)N
• Title of publication: Optical Supramolecular Sensing of Creatinine.
• Authors of publication: Sierra, Andrés F; Hernández-Alonso, Daniel; Romero, Miguel Angel; Gonzalez Delgado, Jose Antonio; Pischel, Uwe; Ballester, Pablo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 13.856 ± 0.0011 Å
• b: 5.5729 ± 0.0003 Å
• c: 13.5129 ± 0.0009 Å
• α: 90°
• β: 103.236 ± 0.008°
• γ: 90°
• Cell volume: 1015.72 ± 0.12 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: 0.1151
• Residual factor for significantly intense reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.2387
• Weighted residual factors for all reflections included in the refinement: 0.2586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No