Information card for entry 7037824

Structure parameters

• Formula: C116 H195 N14 O20.5 P4
• Calculated formula: C116 H195 N14 O20.5 P4
• Title of publication: Fluorescent asymmetric bis-ureas for pyrophosphate recognition in pure water.
• Authors of publication: Casula, Arianna; Bazzicalupi, Carla; Bettoschi, Alexandre; Cadoni, Enzo; Coles, Simon J.; Horton, Peter N.; Isaia, Francesco; Lippolis, Vito; Mapp, Lucy K.; Marini, Giada M.; Montis, Riccardo; Scorciapino, Mariano Andrea; Caltagirone, Claudia
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 7
• Pages of publication: 3078 - 3085
• a: 16.1474 ± 0.0007 Å
• b: 28.4487 ± 0.0012 Å
• c: 26.504 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12175.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No