Information card for entry 4079732

Structure parameters

• Formula: C27 H47 Cl3 Mo N P2
• Calculated formula: C27 H47 Cl3 Mo N P2
• SMILES: [Mo]12(Cl)(Cl)(Cl)[P](C(C)(C)C)(C(C)(C)C)Cc3[n]2c(ccc3)C[P]1(C1CCCCC1)C1CCCCC1
• 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: 16.1351 ± 0.0004 Å
• b: 18.2992 ± 0.0004 Å
• c: 20.8235 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6148.3 ± 0.3 ų
• Cell temperature: 183 K
• Ambient diffraction temperature: 183 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for all reflections included in the refinement: 0.0509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No