Information card for entry 4122169

Structure parameters

• Common name: cmpd1c
• Chemical name: cmpd1c
• Formula: C38 H70 N8 Ta2
• Calculated formula: C38 H70 N8 Ta2
• SMILES: [Ta]12345(N=N[Ta]6789%10([N](=C(N(C)C)N7C(C)C)C(C)C)[c]7([c]6([c]8([c]%10([c]97C)C)C)C)C)([N](=C(N(C)C)N1C(C)C)C(C)C)[c]1([c]2([c]5([c]4([c]31C)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: 10.1527 ± 0.0012 Å
• b: 16.0379 ± 0.0018 Å
• c: 14.2362 ± 0.0016 Å
• α: 90°
• β: 110.774 ± 0.002°
• γ: 90°
• Cell volume: 2167.3 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0655
• 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