Information card for entry 7202814

Structure parameters

• Formula: C24 H25 Cl O3 P2
• Calculated formula: C24 H25 Cl O3 P2
• SMILES: [P]1(=O)(CC(C(=C(C1)C)Cl)P(=O)(c1ccccc1)c1ccccc1)c1ccccc1.O
• Title of publication: Intra- and intermolecular interactions and water pincer in the crystal structure of a 3-P(O)Ph2 substituted 1,2,3,6-tetrahydrophosphinine oxide hydrate
• Authors of publication: Mátyás Czugler; Tamás Körtvélyesi; László Fábián; Melinda Sipos; György Keglevich
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 561
• a: 12.277 ± 0.002 Å
• b: 16.356 ± 0.002 Å
• c: 23.341 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4686.9 ± 1.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No