Information card for entry 4108673

Structure parameters

• Formula: C24 H28 N4
• Calculated formula: C24 H28 N4
• SMILES: N#CC1([C@]2([C@@]3(C=C(C[C@@H]3[C@H](C(=C2CC)CC)C1(C#N)C#N)C)CC)CC)C#N.N#CC1([C@@]2([C@]3(C=C(C[C@H]3[C@@H](C(=C2CC)CC)C1(C#N)C#N)C)CC)CC)C#N
• Title of publication: Once Cleaved C-C Bond Was Reformed: Reversible C-C Bond Cleavage of Dihydroindenyltitanium Complexes
• Authors of publication: Tamotsu Takahashi; Zhiyi Song; Yi-Fang Hsieh; Kiyohiko Nakajima; Ken-ichiro Kanno
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 15236 - 15237
• a: 9.0325 ± 0.0003 Å
• b: 13.7934 ± 0.0004 Å
• c: 18.6445 ± 0.0006 Å
• α: 78.138 ± 0.001°
• β: 85.117 ± 0.001°
• γ: 72.306 ± 0.001°
• Cell volume: 2165.11 ± 0.12 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No