Information card for entry 4122101

Structure parameters

• Formula: C24 H45 Cl3 Mo N P2
• Calculated formula: C24 H45 Cl3 Mo N P2
• SMILES: [Mo]12(Cl)(Cl)(Cl)[P](C(C)(C)C)(C(C)(C)C)Cc3[n]2c(cc(c3)C)C[P]1(C(C)(C)C)C(C)(C)C
• Title of publication: Catalytic Formation of Ammonia from Molecular Dinitrogen by Use of Dinitrogen-Bridged Dimolybdenum-Dinitrogen Complexes Bearing PNP-Pincer Ligands: Remarkable Effect of Substituent at PNP-Pincer Ligand.
• Authors of publication: Kuriyama, Shogo; Arashiba, Kazuya; Nakajima, Kazunari; Tanaka, Hiromasa; Kamaru, Nobuaki; Yoshizawa, Kazunari; Nishibayashi, Yoshiaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 27
• Pages of publication: 9719 - 9731
• a: 13.2161 ± 0.0006 Å
• b: 14.3784 ± 0.0008 Å
• c: 15.8066 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3003.7 ± 0.3 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No