Information card for entry 4122177

Structure parameters

• Common name: cmpd5
• Chemical name: cmpd5
• Formula: C36 H64 N6 V2
• Calculated formula: C36 H64 N6 V2
• SMILES: C(C)(C)N1[V]2345([N]#[N][V]6789%10([N](=C(C)N6C(C)C)C(C)C)[c]6([c]7([c]8([c]9([c]%106C)C)C)C)C)([c]6([c]2([c]3([c]4([c]56C)C)C)C)C)[N](=C1C)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: 12.5699 ± 0.0005 Å
• b: 10.2174 ± 0.0004 Å
• c: 15.4022 ± 0.0007 Å
• α: 90°
• β: 101.536 ± 0.001°
• γ: 90°
• Cell volume: 1938.17 ± 0.14 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: 0.0437
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.082
• 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