Information card for entry 1514827

Structure parameters

• Formula: C57 H72 N14 O15
• Calculated formula: C57 H72 N14 O15
• Title of publication: Chloride, carboxylate and carbonate transport by ortho-phenylenediamine-based bisureas
• Authors of publication: Moore, Stephen J.; Haynes, Cally J. E.; González, Jorge; Sutton, Jennifer L.; Brooks, Simon J.; Light, Mark E.; Herniman, Julie; Langley, G. John; Soto-Cerrato, Vanessa; Pérez-Tomás, Ricardo; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Gale, Philip A.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 103
• a: 14.1445 ± 0.0018 Å
• b: 14.338 ± 0.002 Å
• c: 16.719 ± 0.003 Å
• α: 86.271 ± 0.008°
• β: 81.687 ± 0.008°
• γ: 61.358 ± 0.005°
• Cell volume: 2944.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No