Information card for entry 1504149

Structure parameters

• Formula: C14 H21 N5 O4 Se
• Calculated formula: C14 H21 N5 O4 Se
• SMILES: [se]1nc2nc([nH]c(=O)c2n1)NC(=O)C(C)(C)C.O=C(O)C(C)(C)C
• Title of publication: Recognition of carboxylate anions and carboxylic acids by selenium-based new chromogenic fluorescent sensor: a remarkable fluorescence enhancement of hindered carboxylates.
• Authors of publication: Goswami, Shyamaprosad; Hazra, Anita; Chakrabarty, Rinku; Fun, Hoong-Kun
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 4350 - 4353
• a: 6.2068 ± 0.0001 Å
• b: 10.0735 ± 0.0002 Å
• c: 14.6424 ± 0.0002 Å
• α: 105.53 ± 0.001°
• β: 94.385 ± 0.001°
• γ: 97.243 ± 0.001°
• Cell volume: 869.2 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0266
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No