Information card for entry 4060063

Structure parameters

• Formula: C34 H28 Cl2 P2 Zr
• Calculated formula: C34 H28 Cl2 P2 Zr
• SMILES: [Zr]12345678(Cl)(Cl)([c]9([cH]1[cH]2[cH]3[cH]49)P(c1ccccc1)c1ccccc1)[c]1([cH]8[cH]7[cH]6[cH]51)P(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: 9.36 ± 0.001 Å
• b: 12.047 ± 0.001 Å
• c: 14.23 ± 0.001 Å
• α: 101.32 ± 0.01°
• β: 97.43 ± 0.01°
• γ: 103.58 ± 0.01°
• Cell volume: 1503.3 ± 0.2 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No