Information card for entry 4086150

Structure parameters

• Formula: C48 H80 Mo N12 O
• Calculated formula: C48 H80 Mo N12 O
• SMILES: [Mo]([N]#N)([N]#N)(=C1N(C(C)C)C(=C(N1C(C)C)C)C)(=C1N(C(C)C)C(=C(N1C(C)C)C)C)(=C1N(C(C)C)C(=C(N1C(C)C)C)C)=C1N(C(C)C)C(=C(N1C(C)C)C)C.O1CCCC1
• Title of publication: Synthesis and Protonation of N-Heterocyclic-Carbene-Supported Dinitrogen Complexes of Molybdenum(0)
• Authors of publication: Ohki, Yasuhiro; Aoyagi, Keiya; Seino, Hidetake
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 13
• Pages of publication: 3414
• a: 13.179 ± 0.004 Å
• b: 20.631 ± 0.006 Å
• c: 19.184 ± 0.006 Å
• α: 90°
• β: 92.163 ± 0.004°
• γ: 90°
• Cell volume: 5212 ± 3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• 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: 0.151
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No