Information card for entry 4119835

Structure parameters

• Formula: C44 H51 Cl0.12 N10.88 O10.9
• Calculated formula: C44 H51 Cl0.12 N10.88 O10.9
• Title of publication: Quantification of Nitrate-π Interactions and Selective Transport of Nitrate Using Calix[4]pyrroles with Two Aromatic Walls
• Authors of publication: Louis Adriaenssens; Carolina Estarellas; Andreas Vargas Jentzsch; Marta Martinez Belmonte; Stefan Matile; Pablo Ballester
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8324 - 8330
• a: 10.0402 ± 0.0008 Å
• b: 10.6867 ± 0.0008 Å
• c: 11.3007 ± 0.0009 Å
• α: 109.28 ± 0.003°
• β: 102.198 ± 0.003°
• γ: 91.952 ± 0.003°
• Cell volume: 1111.58 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No