Information card for entry 1542603

Structure parameters

• Formula: C13 H9 N5 O2
• Calculated formula: C13 H9 N5 O2
• SMILES: O=N(=O)c1ccc(cc1)/C=C/C=N/C(=C(\N)C#N)C#N
• Title of publication: Novel structurally tuned DAMN receptor for "in situ" diagnosis of bicarbonate in environmental waters.
• Authors of publication: Kaloo, Masood Ayoub; Sunder Raman, Ramya; Sankar, Jeyaraman
• Journal of publication: The Analyst
• Year of publication: 2016
• Journal volume: 141
• Journal issue: 8
• Pages of publication: 2367 - 2370
• a: 3.8512 ± 0.0006 Å
• b: 19.078 ± 0.003 Å
• c: 21.23 ± 0.003 Å
• α: 90°
• β: 91.015 ± 0.004°
• γ: 90°
• Cell volume: 1559.6 ± 0.4 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.1217
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.2212
• Weighted residual factors for all reflections included in the refinement: 0.2442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No