Information card for entry 4121171

Structure parameters

• Formula: C46 H44 P2 Ti
• Calculated formula: C46 H44 P2 Ti
• SMILES: [C]1([Ti]23456789%10([C]#1P(c1ccccc1)c1ccccc1)[cH]1[cH]2[c]23[c]4(CCCC2)[c]51CC[c]16[c]2%10[c]9([cH]8[cH]71)CCCC2)P(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, Characterization and Reactivity of Group 4 Metallocene Bis(diphenylphosphino)acetylene Complexes-A Reactivity and Bonding Study
• Authors of publication: Martin Haehnel; Sven Hansen; Kathleen Schubert; Perdita Arndt; Anke Spannenberg; Haijun Jiao; Uwe Rosenthal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 17556 - 17565
• a: 11.4225 ± 0.0002 Å
• b: 12.4016 ± 0.0002 Å
• c: 15.9682 ± 0.0003 Å
• α: 68.832 ± 0.001°
• β: 73.958 ± 0.001°
• γ: 72.245 ± 0.001°
• Cell volume: 1973.41 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No