Information card for entry 4302947

Structure parameters

• Formula: C31 H53 N O3 P2 W
• Calculated formula: C31 H53 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(cc(cc1C)C)C)(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: 12.1011 ± 0.0005 Å
• b: 14.6865 ± 0.0006 Å
• c: 19.6431 ± 0.0007 Å
• α: 90°
• β: 93.893 ± 0.001°
• γ: 90°
• Cell volume: 3483 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No