Information card for entry 7109004

Structure parameters

• Formula: C28 H20 F6 N3 O2 P
• Calculated formula: C28 H20 F6 N3 O2 P
• SMILES: c1(ccc(cc1)n1c2ccccc2[n+](Cc2c3ccccc3cc3ccccc23)c1)N(=O)=O.[P](F)(F)(F)(F)(F)[F-]
• 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: 22.5075 ± 0.0012 Å
• b: 12.6461 ± 0.0007 Å
• c: 20.6804 ± 0.0011 Å
• α: 90°
• β: 118.996 ± 0.003°
• γ: 90°
• Cell volume: 5148.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2625
• Residual factor for significantly intense reflections: 0.0963
• Weighted residual factors for significantly intense reflections: 0.2562
• Weighted residual factors for all reflections included in the refinement: 0.3421
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No