Information card for entry 7153673

Structure parameters

• Formula: C20 H24 N4 O6 Si
• Calculated formula: C20 H24 N4 O6 Si
• SMILES: [Si](Oc1ccc(COC(=O)Nc2ccc(N(=O)=O)c3c2non3)cc1)(C(C)(C)C)(C)C
• Title of publication: A fluorescent off-on NBD-probe for F(-) sensing: theoretical validation and experimental studies.
• Authors of publication: Roy, Arundhati; Datar, Avdhoot; Kand, Dnyaneshwar; Saha, Tanmoy; Talukdar, Pinaki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 13
• Pages of publication: 2143 - 2149
• a: 6.2718 ± 0.0019 Å
• b: 18.621 ± 0.006 Å
• c: 19.391 ± 0.006 Å
• α: 82.717 ± 0.006°
• β: 84.77 ± 0.006°
• γ: 86.359 ± 0.006°
• Cell volume: 2233.9 ± 1.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1875
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.1806
• Weighted residual factors for all reflections included in the refinement: 0.2393
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No