Information card for entry 4102985

Structure parameters

• Chemical name: W-complex
• Formula: C36 H64 Cl2 N6 W2
• Calculated formula: C36 H64 Cl2 N6 W2
• SMILES: [N]([W]12345([c]6([c]1(C)[c]5([c]3([c]46C)C)C)C)(Cl)[N](=C(C)N2C(C)C)C(C)C)#[N][W]12345([c]6([c]1([c]5([c]2([c]36C)C)C)C)C)(Cl)[N](=C(C)N4C(C)C)C(C)C
• Title of publication: Dinitrogen Complexation and Extent of N\τbN Activation within the Group 6 "End-On-Bridged" Dinuclear Complexes, {(η5-C5Me5)M[N(i-Pr)C(Me)N(i-Pr)]}2(μ-η1:η1-N2) (M = Mo and W)
• Authors of publication: Philip P. Fontaine; Brendan L. Yonke; Peter Y. Zavalij; Lawrence R. Sita
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 12273 - 12285
• a: 9.0568 ± 0.0003 Å
• b: 10.9451 ± 0.0004 Å
• c: 19.97 ± 0.0007 Å
• α: 90°
• β: 92.153 ± 0.001°
• γ: 90°
• Cell volume: 1978.18 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0182
• Residual factor for significantly intense reflections: 0.0152
• Weighted residual factors for significantly intense reflections: 0.0366
• Weighted residual factors for all reflections included in the refinement: 0.0374
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No