Information card for entry 4076532

Structure parameters

• Formula: C20 H37 Cl5 Mo N P2
• Calculated formula: C20 H37 Cl5 Mo N P2
• SMILES: [Mo]12(Cl)(Cl)(Cl)[P](C(C)C)(C(C)C)Cc3[n]2c(ccc3)C[P]1(C(C)C)C(C)C.ClCCl
• 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: 19.9052 ± 0.0005 Å
• b: 10.7519 ± 0.0003 Å
• c: 27.3135 ± 0.0008 Å
• α: 90°
• β: 107.388 ± 0.0009°
• γ: 90°
• Cell volume: 5578.5 ± 0.3 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No