Information card for entry 4076533

Structure parameters

• Formula: C26 H52 Mo N5 P3
• Calculated formula: C26 H52 Mo N5 P3
• 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)([P](C)(C)C)([N]#N)[N]#N
• Title of publication: Synthesis and Protonation of Molybdenum‒ and Tungsten‒Dinitrogen Complexes Bearing PNP-Type Pincer Ligands
• Authors of publication: Arashiba, Kazuya; Sasaki, Kouitsu; Kuriyama, Shogo; Miyake, Yoshihiro; Nakanishi, Haruyuki; Nishibayashi, Yoshiaki
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 2035
• a: 8.8589 ± 0.0008 Å
• b: 20.7314 ± 0.0018 Å
• c: 17.8396 ± 0.0017 Å
• α: 90°
• β: 106.435 ± 0.003°
• γ: 90°
• Cell volume: 3142.5 ± 0.5 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173.1 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 significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No