Information card for entry 4108674

Structure parameters

• Formula: C24 H27 Cl N4
• Calculated formula: C24 H27 Cl N4
• SMILES: Cl[C@@H]1C(=C[C@H]2[C@]3(C(=C([C@@]([C@@H]12)(C(C3(C#N)C#N)(C#N)C#N)CC)CC)CC)CC)C.Cl[C@H]1C(=C[C@@H]2[C@@]3(C(=C([C@]([C@H]12)(C(C3(C#N)C#N)(C#N)C#N)CC)CC)CC)CC)C
• 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: 9.5395 ± 0.0004 Å
• b: 9.9792 ± 0.0005 Å
• c: 14.5343 ± 0.0007 Å
• α: 71.5127 ± 0.0014°
• β: 69.8988 ± 0.0012°
• γ: 58.3482 ± 0.0012°
• Cell volume: 1089.76 ± 0.09 ų
• Cell temperature: 298.1 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 significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No