Information card for entry 4134227

Structure parameters

• Formula: C35.25 H35 N2.5 O4.75 P0.5
• Calculated formula: C35.25 H35 N2.5 O4.75 P0.5
• Title of publication: Optical Supramolecular Sensing of Creatinine.
• Authors of publication: Sierra, Andrés F; Hernández-Alonso, Daniel; Romero, Miguel Angel; Gonzalez Delgado, Jose Antonio; Pischel, Uwe; Ballester, Pablo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 13.2795 ± 0.0002 Å
• b: 15.0499 ± 0.0004 Å
• c: 18.2901 ± 0.0004 Å
• α: 66.029 ± 0.002°
• β: 72.0312 ± 0.0017°
• γ: 85.1829 ± 0.0017°
• Cell volume: 3173.59 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1477
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.2008
• Weighted residual factors for all reflections included in the refinement: 0.2324
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No