Information card for entry 4122181

Structure parameters

• Common name: cmpd9c
• Chemical name: cmpd9c
• Formula: C44 H76 N8 O Ta2
• Calculated formula: C44 H76 N8 O Ta2
• SMILES: C1(=[N](C(C)C)[Ta]234567(N1C(C)C)(O[Ta]189%10%11%12([N]2=[N]31)([N](=C(N8C(C)C)N(C)C)C(C)C)[c]1([c]9([c]%10([c]%11([c]1%12C)C)C)C)C)[c]1([c]4([c]5([c]6([c]17C)C)C)C)C)N(C)C.c1ccccc1
• 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: 15.4459 ± 0.0012 Å
• b: 15.9426 ± 0.0013 Å
• c: 18.6329 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4588.3 ± 0.6 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0175
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.0413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No