Information card for entry 7055313

Structure parameters

• Formula: C10 H17 N3 O3
• Calculated formula: C10 H17 N3 O3
• SMILES: Nc1nc2nc(cc(c2cc1)C)C.O.O.O
• Title of publication: A reversible fluorescent chemosensor for the rapid sensing of CN−in water: utilization of the intramolecular charge transfer blocking
• Authors of publication: Wei, Tai-Bao; Zhu, Yuan-Rong; Li, Hui; Yan, Guo-Tao; Lin, Qi; Yao, Hong; Zhang, You-Ming
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 3
• Pages of publication: 2327
• a: 7.0612 ± 0.0005 Å
• b: 17.0603 ± 0.0015 Å
• c: 10.3203 ± 0.001 Å
• α: 90°
• β: 97.42 ± 0.007°
• γ: 90°
• Cell volume: 1232.84 ± 0.18 ų
• Cell temperature: 292.3 ± 0.7 K
• Ambient diffraction temperature: 292.3 ± 0.7 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: 0.0979
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.2025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No