Information card for entry 4508214

Structure parameters

• Formula: C24 H30 N4 O6 P2
• Calculated formula: C24 H30 N4 O6 P2
• SMILES: c1(cccc2c(cccc12)P(=O)([O-])O)P(=O)([O-])O.c1[nH+]ccc(c1)N(C)C.c1cc(cc[nH+]1)N(C)C
• Title of publication: Chains, Layers, Channels, and More: Supramolecular Chemistry of Potent Diphosphonic Tectons with Tuned Flexibility. The Generation of Pseudopolymorphs, Polymorphs, and Adducts
• Authors of publication: Białek, Michał J.; Zaręba, Jan K.; Janczak, Jan; Zoń, Jerzy
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 4039
• a: 7.7904 ± 0.0005 Å
• b: 9.7947 ± 0.0006 Å
• c: 9.9097 ± 0.0006 Å
• α: 119.461 ± 0.006°
• β: 99.979 ± 0.005°
• γ: 101.479 ± 0.005°
• Cell volume: 611.76 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0702
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No