Information card for entry 4302949

Structure parameters

• Formula: C28 H45 F2 N O3 P2 W
• Calculated formula: C28 H45 F2 N O3 P2 W
• SMILES: [W]([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)([N]#Cc1c(F)cccc1F)(C#[O])(C#[O])C#[O]
• Title of publication: Experimental and Computational Studies of Binding of Dinitrogen, Nitriles, Azides, Diazoalkanes, Pyridine, and Pyrazines to M(PR3)2(CO)3 (M = Mo, W; R = Me,iPr).
• Authors of publication: Patrick Achord; Etsuko Fujita; James T. Muckerman; Brian Scott; George C. Fortman; Manuel Temprado; Xiaochen Cai; Burjor Captain; Derek Isrow; John J. Weir; James Eric McDonough; Carl D. Hoff
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 7891 - 7904
• a: 25.097 ± 0.0009 Å
• b: 10.3565 ± 0.0004 Å
• c: 25.5892 ± 0.0009 Å
• α: 90°
• β: 95.29 ± 0.001°
• γ: 90°
• Cell volume: 6622.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No