Information card for entry 4122175

Structure parameters

• Common name: cmpd_cis_4a
• Chemical name: cmpd_cis_4a
• Formula: C36 H64 N6 Nb2
• Calculated formula: C36 H64 N6 Nb2
• SMILES: [Nb]1234567([Nb]89%10%11%12([N]1)([N]2)([N](=C(N8C(C)C)C)C(C)C)[c]1([c]9([c]%10([c]%11([c]%121C)C)C)C)C)([N](=C(N3C(C)C)C)C(C)C)[c]1([c]4([c]5([c]6([c]71C)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: 11.9347 ± 0.0014 Å
• b: 19.054 ± 0.002 Å
• c: 19.12 ± 0.002 Å
• α: 112.506 ± 0.0017°
• β: 90.9022 ± 0.0017°
• γ: 102.703 ± 0.0017°
• Cell volume: 3894.3 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0603
• 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