Information card for entry 7109005

Structure parameters

• Formula: C28 H21 N3 O3
• Calculated formula: C28 H21 N3 O3
• SMILES: c1(ccc(cc1)Nc1ccccc1N(Cc1c2ccccc2cc2ccccc12)C=O)N(=O)=O
• Title of publication: A chemodosimeter for ratiometric detection of cyanide in aqueous media and human blood serum
• Authors of publication: Sandeep Kumar; Prabhpreet Singh; Geeta Hundal; Maninder Singh Hundal; Subodh Kumar
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 2667
• a: 8.718 ± 0.003 Å
• b: 12.036 ± 0.004 Å
• c: 12.296 ± 0.004 Å
• α: 65.498 ± 0.016°
• β: 86.432 ± 0.017°
• γ: 78.223 ± 0.015°
• Cell volume: 1149 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2083
• Residual factor for significantly intense reflections: 0.145
• Weighted residual factors for significantly intense reflections: 0.4332
• Weighted residual factors for all reflections included in the refinement: 0.4664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.528
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No