Information card for entry 4508218

Structure parameters

• Formula: C18 H28 N2 O8 P2
• Calculated formula: C18 H28 N2 O8 P2
• SMILES: c1c(P(=O)([O-])O)c2c(c(ccc2)P(=O)([O-])O)cc1.C1COCC[NH2+]1.C1COCC[NH2+]1
• 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: 14.3936 ± 0.0006 Å
• b: 9.4916 ± 0.0004 Å
• c: 8.2341 ± 0.0003 Å
• α: 90°
• β: 105.454 ± 0.004°
• γ: 90°
• Cell volume: 1084.26 ± 0.08 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: 0.0833
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0887
• 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