Information card for entry 2018609

Structure parameters

• Chemical name: tris(naphthalene-1,5-diaminium) bis(5-aminonaphthalen-1-aminium) octakis[hydrogen (5-carboxypyridin-3-yl)phosphonate]
• Formula: C98 H98 N18 O40 P8
• Calculated formula: C98 H98 N18 O40 P8
• SMILES: c1c(cc(cn1)C(=O)O)P(=O)([O-])O.c1c(cc(cn1)C(=O)O)P(=O)([O-])O.c1c(cc(cn1)C(=O)O)P(=O)([O-])O.c1c(cc(cn1)C(=O)O)P(=O)(O)[O-].c12c(cccc2c(ccc1)[NH3+])[NH3+].c12c(cccc2c(ccc1)N)[NH3+].c12c(cccc2c(ccc1)[NH3+])[NH3+].c1c(cc(cn1)C(=O)O)P(=O)([O-])O.c1c(cc(cn1)C(=O)O)P(=O)([O-])O.c1c(cc(cn1)C(=O)O)P(=O)([O-])O.c1c(cc(cn1)C(=O)O)P(=O)([O-])O.c12c(cccc2c(ccc1)[NH3+])[NH3+].c12c(cccc2c(ccc1)N)[NH3+]
• Title of publication: The supramolecular architecture of tris(naphthalene-1,5-diaminium) bis(5-aminonaphthalen-1-aminium) octakis[hydrogen (5-carboxypyridin-3-yl)phosphonate]
• Authors of publication: Wilk, Magdalena; Janczak, Jan; Videnova-Adrabinska, Veneta
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o351 - o354
• a: 14.306 ± 0.003 Å
• b: 26.675 ± 0.005 Å
• c: 14.436 ± 0.003 Å
• α: 90°
• β: 99.26 ± 0.03°
• γ: 90°
• Cell volume: 5437 ± 2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1511
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes