Information card for entry 4122180

Structure parameters

• Common name: cmpd9b
• Chemical name: cmpd9b
• Formula: C46 H68 N6 O Ta2
• Calculated formula: C46 H68 N6 O Ta2
• SMILES: [Ta]12345678([Ta]9%10%11%12%13%14(O1)(N2N39)([c]1([c]%10([c]%11([c]%12([c]%131C)C)C)C)C)[N](=C([N]%14C(C)C)c1ccccc1)C(C)C)([c]1([c]7([c]6([c]5([c]41C)C)C)C)C)[N](=C([N]8C(C)C)c1ccccc1)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: 10.329 ± 0.0013 Å
• b: 17.301 ± 0.002 Å
• c: 25.09 ± 0.003 Å
• α: 95.3168 ± 0.0019°
• β: 93.183 ± 0.002°
• γ: 92.545 ± 0.002°
• Cell volume: 4451.9 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections included in the refinement: 0.0462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No