Information card for entry 7051517

Structure parameters

• Formula: C39 H68 N18 O20 P2
• Calculated formula: C39 H68 N18 O20 P2
• SMILES: c12cccc(c1O)Cc1cccc(c1OP(=O)([O-])[O-])Cc1cccc(c1O)Cc1cccc(c1OP(=O)(O)[O-])C2.c1([nH+]c(nc(n1)N)N)N.c1([nH+]c(nc(n1)N)N)N.c1(nc([nH+]c(n1)N)N)N.CCO.O.O.O.O.O.O.O.O.O
• Title of publication: Assembly modes in the solid state structure of the complexes of melamine mono-cations with para-calix[4]arene sulfonic acid and calix[4]arene dihydroxyphosphonic acid
• Authors of publication: Lazar, Adina N.; Danylyuk, Oksana; Suwinska, Kinga; Coleman, Anthony W.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 1
• Pages of publication: 59
• a: 22.1727 ± 0.0009 Å
• b: 12.4313 ± 0.0007 Å
• c: 19.508 ± 0.001 Å
• α: 90°
• β: 103.281 ± 0.003°
• γ: 90°
• Cell volume: 5233.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No