Information card for entry 4122176

Structure parameters

• Common name: cmpd_trans_4b
• Chemical name: cmpd_trans_4b
• Formula: C46 H68 N6 Nb2
• Calculated formula: C46 H68 N6 Nb2
• SMILES: C1(c2ccccc2)=[N](C(C)C)[Nb]234567(=[N]=[Nb]89%10%11%124(=[N]=3)([c]3([c]%10([c]%11([c]%12([c]83C)C)C)C)C)[N](=C(c3ccccc3)N9C(C)C)C(C)C)([c]3([c]5([c]6([c]7([c]23C)C)C)C)C)N1C(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: 16.5274 ± 0.0018 Å
• b: 15.3353 ± 0.0017 Å
• c: 17.172 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4352.3 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections included in the refinement: 0.0533
• 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