Information card for entry 7238923

Structure parameters

• Formula: C68 H98 N12 O11 S2
• Calculated formula: C68 H98 N12 O11 S2
• 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: 15.6959 ± 0.0006 Å
• b: 16.0526 ± 0.0007 Å
• c: 17.2487 ± 0.0008 Å
• α: 111.24 ± 0.002°
• β: 111.383 ± 0.002°
• γ: 93.571 ± 0.002°
• Cell volume: 3676.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1103
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1891
• Weighted residual factors for all reflections included in the refinement: 0.2174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No