Information card for entry 4508212

Structure parameters

• Formula: C12 H14 O6 P2
• Calculated formula: C12 H14 O6 P2
• SMILES: c1c(c2c(c(ccc2)CP(=O)(O)O)cc1)CP(=O)(O)O
• 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: 9.613 ± 0.002 Å
• b: 8.24 ± 0.002 Å
• c: 9.227 ± 0.003 Å
• α: 90°
• β: 111.83 ± 0.01°
• γ: 90°
• Cell volume: 678.5 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.1491
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No