Information card for entry 2207281

Structure parameters

• Chemical name: Bis[(5RS,11RS)-2,8-dimethyl-5,10-methano-5,6,11,12- tetrahydrodibenzo[b,f][1,5]diazocine-5-ium dihydrogen phosphate] tris(phosphoric acid) methanol solvate
• Formula: C35 H55 N4 O21 P5
• Calculated formula: C35 H55 N4 O21 P5
• SMILES: P(=O)(O)(O)O.P(=O)(O)(O)O.P(=O)([O-])(O)O.P(=O)(O)(O)[O-].P(=O)(O)(O)O.N12c3c(C[NH+](C1)c1ccc(cc1C2)C)cc(cc3)C.C1[NH+]2c3c(CN(c4ccc(cc14)C)C2)cc(cc3)C.OC
• Title of publication: Bis[(5<i>RS</i>,11<i>RS</i>)-2,8-dimethyl-5,10-methano-5,6,11,12-tetrahydrodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine-5-ium dihydrogen phosphate] tris(phosphoric acid) methanol solvate
• Authors of publication: Matulková, Irena; Teubner, Karel; Němec, Ivan; Rohovec, Jan; Mička, Zdeněk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3941 - o3943
• a: 10.133 ± 0.0002 Å
• b: 10.369 ± 0.0002 Å
• c: 22.404 ± 0.0006 Å
• α: 76.969 ± 0.0013°
• β: 88.381 ± 0.0014°
• γ: 88.366 ± 0.0015°
• Cell volume: 2291.84 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1022
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes