Information card for entry 4075949

Structure parameters

• Formula: C32 H25 Cl2 P Zr
• Calculated formula: C32 H25 Cl2 P Zr
• SMILES: [Zr]12345678(Cl)([cH]9[cH]4[cH]3[cH]2[cH]19)([cH]1[cH]5[cH]6[cH]7[cH]81)/C(=C(\C#Cc1ccccc1)P(Cl)c1ccccc1)c1ccccc1
• Title of publication: Reaction of Rosenthal's Zirconacyclocumulenes with Chlorophosphines
• Authors of publication: Spies, Patrick; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard; Grimme, Stefan; Mück-Lichtenfeld, Christian
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 20
• Pages of publication: 4742
• a: 9.259 ± 0.001 Å
• b: 20.346 ± 0.001 Å
• c: 14.921 ± 0.001 Å
• α: 90°
• β: 99.86 ± 0.01°
• γ: 90°
• Cell volume: 2769.4 ± 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: 0.1079
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No