Information card for entry 4122182

Structure parameters

• Common name: cmpd10
• Chemical name: cmpd10
• Formula: C36 H50 N4 V
• Calculated formula: C36 H50 N4 V
• SMILES: [V]12345([N](=C(C)N1C(C)C)C(C)C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)[c]1([c]2([c]3([c]4([c]51C)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: 11.9991 ± 0.0005 Å
• b: 36.8188 ± 0.0016 Å
• c: 15.059 ± 0.0007 Å
• α: 90°
• β: 93.1035 ± 0.0007°
• γ: 90°
• Cell volume: 6643.2 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.076
• 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