Information card for entry 7151721

Structure parameters

• Formula: C37 H31 N5 O4
• Calculated formula: C37 H31 N5 O4
• SMILES: c1cccc2c1c(ccc2)/C=N/NC(=[NH2+])NN=Cc1cccc2c1cccc2.c1c(cccc1)C(=O)O.c1(ccccc1)C(=O)[O-]
• Title of publication: Functionalized guanidinium chloride based colourimetric sensors for fluoride and acetate: single crystal X-ray structural evidence of -NH deprotonation and complexation.
• Authors of publication: Bose, Purnandhu; Ahamed, B. Nisar; Ghosh, Pradyut
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 1972 - 1979
• a: 14.5032 ± 0.001 Å
• b: 9.6882 ± 0.0007 Å
• c: 44.522 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6255.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.2308
• Weighted residual factors for all reflections included in the refinement: 0.2407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No