Information card for entry 4060062

Structure parameters

• Formula: C36 H58 P2 Zr
• Calculated formula: C36 H58 P2 Zr
• SMILES: C[Zr]12345678([c]9([cH]1[cH]2[cH]3[cH]49)P(C1CCCCC1)C1CCCCC1)(C)[c]1([cH]5[cH]6[cH]7[cH]81)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: 10.269 ± 0.001 Å
• b: 14.541 ± 0.001 Å
• c: 23.755 ± 0.001 Å
• α: 90°
• β: 99.39 ± 0.01°
• γ: 90°
• Cell volume: 3499.6 ± 0.4 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No