Information card for entry 7151518

Structure parameters

• Formula: C66 H91 Br2 N5 O2
• Calculated formula: C58 H71 Br2 N5
• Title of publication: Water soluble sapphyrins: potential fluorescent phosphate anion sensors
• Authors of publication: Jonathan L. Sessler; Julian M. Davis; Vladimir Král; Thomas Kimbrough; Vincent Lynch
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 22
• Pages of publication: 4113 - 4123
• a: 13.5011 ± 0.0004 Å
• b: 15.4181 ± 0.0004 Å
• c: 16.111 ± 0.0005 Å
• α: 102.337 ± 0.002°
• β: 98.236 ± 0.001°
• γ: 95.617 ± 0.001°
• Cell volume: 3213.69 ± 0.16 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1128
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No