Information card for entry 4069011

Structure parameters

• Common name: 3a
• Formula: C33 H37 N2 O2 Ta
• Calculated formula: C33 H37 N2 O2 Ta
• SMILES: [Ta]12345(N(C=CN1c1ccc(OC)cc1)c1ccc(OC)cc1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)=Cc1ccccc1
• Title of publication: Tantalum−Benzylidene Complexes Supported by C5Me5and Diazadiene Ligands: Synthesis, Kinetic Analysis of the Formation, and Reactive Studies
• Authors of publication: Tsurugi, Hayato; Ohno, Takashi; Kanayama, Tsuyoshi; Arteaga-Müller, Rocío A.; Mashima, Kazushi
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 6
• Pages of publication: 1950
• a: 27.5968 ± 0.001 Å
• b: 8.2103 ± 0.0003 Å
• c: 27.1892 ± 0.001 Å
• α: 90°
• β: 152.136 ± 0.001°
• γ: 90°
• Cell volume: 2879.2 ± 0.2 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No