Information card for entry 7217267

Structure parameters

• Formula: C22 H23 Cl2 O3 P Zn
• Calculated formula: C22 H23 Cl2 O3 P Zn
• SMILES: [Zn](Cl)([OH2])(Cl)OC(=O)C(C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of phosphonium carboxylate complexes. The role of the metal coordination geometry, ligand conformation and hydrogen bonding
• Authors of publication: Galkina, Irina; Tufatullin, Artem; Krivolapov, Dmitry; Bakhtiyarova, Yuliya; Chubukaeva, Dinara; Stakheev, Vitaly; Galkin, Vladimir; Cherkasov, Rafael; Büchner, Bernd; Kataeva, Olga
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 38
• Pages of publication: 9010
• a: 9.565 ± 0.001 Å
• b: 9.761 ± 0.001 Å
• c: 23.907 ± 0.003 Å
• α: 90°
• β: 91.139 ± 0.002°
• γ: 90°
• Cell volume: 2231.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No