Information card for entry 4079734

Structure parameters

• Formula: C42 H78 Mo2 N12 P4
• Calculated formula: C42 H78 Mo2 N12 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)([N]#N)([N]#N)[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)([N]#N)[N]#N
• Title of publication: Synthesis and Catalytic Activity of Molybdenum‒Dinitrogen Complexes Bearing Unsymmetric PNP-Type Pincer Ligands
• Authors of publication: Kinoshita, Eriko; Arashiba, Kazuya; Kuriyama, Shogo; Miyake, Yoshihiro; Shimazaki, Ryuji; Nakanishi, Haruyuki; Nishibayashi, Yoshiaki
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8437
• a: 12.4475 ± 0.0004 Å
• b: 22.2321 ± 0.0007 Å
• c: 19.5339 ± 0.0007 Å
• α: 90°
• β: 91.406 ± 0.0009°
• γ: 90°
• Cell volume: 5404.1 ± 0.3 ų
• Cell temperature: 198 K
• Ambient diffraction temperature: 198 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No