Information card for entry 7238920

Structure parameters

• Formula: C14 H11 N5 O5 S
• Calculated formula: C14 H11 N5 O5 S
• Title of publication: Amidothiourea based colorimetric receptors for basic anions: evidence of anion induced deprotonation of amide ‒NH proton and hydroxide induced anion⋯π interaction with the deprotonated receptors
• Authors of publication: Basu, Arghya; Dey, Sandeep Kumar; Das, Gopal
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 18
• Pages of publication: 6596
• a: 12.0296 ± 0.0013 Å
• b: 10.7993 ± 0.001 Å
• c: 15.4635 ± 0.0016 Å
• α: 90°
• β: 129.493 ± 0.006°
• γ: 90°
• Cell volume: 1550.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1293
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1485
• 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