Information card for entry 1519509

Structure parameters

• Formula: C22 H31 F6 N5 O4 P
• Calculated formula: C22 H31 F6 N5 O4 P
• SMILES: O.O.[P](F)(F)(F)(F)(F)[F-].O=C(c1[nH]c(C(=O)NCC[NH3+])c(c2ccccc2)c1c1ccccc1)NCC[NH3+]
• Title of publication: 3,4-Diphenyl-1H-pyrrole-2,5-dicarboxylic acid bis-[(2-amino-ethyl)-amide] hexafluorophosphate dihydrate
• Authors of publication: Light, Mark E.; Camiolo, S.; Navakhun, K.; Gale, Phil A.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2002
• Pages of publication: 19
• a: 16.1973 ± 0.0005 Å
• b: 9.3378 ± 0.0002 Å
• c: 34.0104 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5144 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1733
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No