Information card for entry 4512162

Structure parameters

• Formula: C45 H40 N4 O12 P4
• Calculated formula: C45 H40 N4 O12 P4
• SMILES: c1(ccccn1)c1ncccc1.OP(=O)(O)c1ccc(C(c2ccc(cc2)P(=O)(O)O)(c2ccc(cc2)P(=O)(O)O)c2ccc(cc2)P(=O)(O)O)cc1.c1(c2ncccc2)ncccc1
• Title of publication: Extending the Family of Tetrahedral Tectons: Phenyl Embraces in Supramolecular Polymers of Tetraphenylmethane-based Tetraphosphonic Acid Templated by Organic Bases
• Authors of publication: Zaręba, Jan K.; Białek, Michał J.; Janczak, Jan; Zoń, Jerzy; Dobosz, Agnieszka
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 6143
• a: 16.8962 ± 0.0008 Å
• b: 16.8962 ± 0.0008 Å
• c: 7.2119 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2058.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.1296
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No