Information card for entry 4122174

Structure parameters

• Common name: cmpd_trans_3c
• Chemical name: cmpd_trans_3c
• Formula: C38 H70 N8 Ta2
• Calculated formula: C38 H70 N8 Ta2
• SMILES: [N]1=[Ta]234567([c]8([c]4([c]5([c]6([c]78C)C)C)C)C)([N](C(C)C)=C(N2C(C)C)N(C)C)=[N]=[Ta]24567=13([c]1([c]4([c]5([c]6([c]71C)C)C)C)C)[N](=C(N2C(C)C)N(C)C)C(C)C
• Title of publication: Fine-tuning the energy barrier for metal-mediated dinitrogen n≡n bond cleavage.
• Authors of publication: Keane, Andrew J.; Yonke, Brendan L.; Hirotsu, Masakazu; Zavalij, Peter Y.; Sita, Lawrence R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 28
• Pages of publication: 9906 - 9909
• a: 11.1501 ± 0.0007 Å
• b: 11.8403 ± 0.0008 Å
• c: 14.9152 ± 0.001 Å
• α: 90°
• β: 90.438 ± 0.001°
• γ: 90°
• Cell volume: 1969.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0158
• Residual factor for significantly intense reflections: 0.0148
• Weighted residual factors for significantly intense reflections: 0.0346
• Weighted residual factors for all reflections included in the refinement: 0.035
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No