Information card for entry 4122168

Structure parameters

• Common name: cmpd1b
• Chemical name: cmpd1b
• Formula: C46 H68 N6 Ta2
• Calculated formula: C46 H68 N6 Ta2
• 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: 11.687 ± 0.0008 Å
• b: 16.2027 ± 0.0011 Å
• c: 25.0686 ± 0.0017 Å
• α: 90°
• β: 101.826 ± 0.001°
• γ: 90°
• Cell volume: 4646.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0405
• Weighted residual factors for all reflections included in the refinement: 0.042
• 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: Yes
• Has Fobs: No