Information card for entry 1548322

Structure parameters

• Formula: C33 H57 Cl F3 Mo N3 O4 P2 S
• Calculated formula: C33 H57 Cl F3 Mo N3 O4 P2 S
• SMILES: [Mo]12(Cl)([P](C(C)(C)C)(C(C)(C)C)Cc3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(=N)[n]1ccccc1.S(=O)(=O)([O-])C(F)(F)F.O1CCCC1
• Title of publication: Unique behaviour of dinitrogen-bridged dimolybdenum complexes bearing pincer ligand towards catalytic formation of ammonia
• Authors of publication: Hiromasa Tanaka; Kazuya Arashiba; Shogo Kuriyama; Akira Sasada; Kazunari Nakajima; Kazunari Yoshizawa; Yoshiaki Nishibayashi
• Journal of publication: Nature Communications
• Year of publication: 2014
• Journal volume: 5
• Pages of publication: 3737
• a: 16.4904 ± 0.0004 Å
• b: 16.7621 ± 0.0003 Å
• c: 16.772 ± 0.0004 Å
• α: 90°
• β: 119.077 ± 0.0007°
• γ: 90°
• Cell volume: 4051.71 ± 0.16 ų
• Cell temperature: 198 K
• Ambient diffraction temperature: 198 K
• Number of distinct elements: 9
• 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: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No