Information card for entry 7152858

Structure parameters

• Formula: C75 H107 N7 O6
• Calculated formula: C75 H107 N7 O6
• SMILES: O=C(Nc1c2ccccc2ccc1)NCc1nc(ccc1)CNC(=O)Nc1cccc2ccccc12.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: A new family of bis-ureidic receptors for pyrophosphate optical sensing.
• Authors of publication: Caltagirone, Claudia; Bazzicalupi, Carla; Isaia, Francesco; Light, Mark E.; Lippolis, Vito; Montis, Riccardo; Murgia, Sergio; Olivari, Martina; Picci, Giacomo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 2445 - 2451
• a: 8.623 ± 0.003 Å
• b: 41.598 ± 0.013 Å
• c: 19.413 ± 0.006 Å
• α: 90°
• β: 100.518 ± 0.005°
• γ: 90°
• Cell volume: 6846 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1606
• Residual factor for significantly intense reflections: 0.1018
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No