Information card for entry 7217271

Structure parameters

• Formula: C42 H52 Cl2 O11 P2 Zn
• Calculated formula: C42 H52 Cl2 O11 P2 Zn
• SMILES: [Zn](Cl)(Cl)(OC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O.O.O.O.O.O.O
• 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: 13.1245 ± 0.0005 Å
• b: 17.9402 ± 0.0006 Å
• c: 18.6539 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4392.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No