Information card for entry 1508154

Structure parameters

• Formula: C56 H100 Mo2 N4 O4 P4
• Calculated formula: C56 H100 Mo2 N4 O4 P4
• SMILES: [Mo]12([P](C(C)(C)C)(C(C)(C)C)Cc3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)([N]#[N][Mo]12([P](C(C)(C)C)(C(C)(C)C)Cc3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C#[O])C#[O])(C#[O])C#[O].CCCCCC
• Title of publication: A molybdenum complex bearing PNP-type pincer ligands leads to the catalytic reduction of dinitrogen into ammonia.
• Authors of publication: Arashiba, Kazuya; Miyake, Yoshihiro; Nishibayashi, Yoshiaki
• Journal of publication: Nature chemistry
• Year of publication: 2011
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 120 - 125
• a: 36.1127 ± 0.0007 Å
• b: 36.1127 ± 0.0007 Å
• c: 24.6029 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 27786.7 ± 0.9 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No