Information card for entry 4122179

Structure parameters

• Common name: cmpd9a
• Chemical name: cmpd9a
• Formula: C36 H64 N6 O Ta2
• Calculated formula: C36 H64 N6 O Ta2
• SMILES: [Ta]12345678([Ta]9%10%11%12%13%14(O1)(N2N39)([N](=C(N%10C(C)C)C)C(C)C)[c]1([c]%11([c]%14([c]%13([c]%121C)C)C)C)C)([N](=C(N4C(C)C)C)C(C)C)[c]1([c]5([c]6([c]7([c]81C)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: 12.3334 ± 0.0016 Å
• b: 18.228 ± 0.002 Å
• c: 16.578 ± 0.002 Å
• α: 90°
• β: 90.162 ± 0.002°
• γ: 90°
• Cell volume: 3726.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0834
• 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