Information card for entry 4060059

Structure parameters

• Formula: C34 H52 Cl2 P2 Zr
• Calculated formula: C34 H52 Cl2 P2 Zr
• SMILES: [Zr]12345678(Cl)(Cl)([cH]9[cH]1[cH]2[cH]3[c]49P(C1CCCCC1)C1CCCCC1)[cH]1[cH]5[cH]6[cH]7[c]81P(C1CCCCC1)C1CCCCC1
• Title of publication: Chemistry of Metal-Metal-Bonded Early-Late Heterobimetallics: Cooperative Reactions of Functional Groups at a Persistent Organometallic Zr-Rh Framework
• Authors of publication: Carsten Cornelissen; Gerhard Erker; Gerald Kehr; Roland Fröhlich
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Pages of publication: 214 - 225
• a: 14.049 ± 0.001 Å
• b: 21.756 ± 0.001 Å
• c: 11.484 ± 0.001 Å
• α: 90°
• β: 104.75 ± 0.01°
• γ: 90°
• Cell volume: 3394.4 ± 0.4 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• 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: 0.0723
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No