Information card for entry 7104625

Structure parameters

• Formula: C42 H36 Cl6 Cr Mo N12 W
• Calculated formula: C42 H36 Cl6 Cr Mo N12 W
• SMILES: [W]12345[Cr]678([n]9c(N2c2[n]([Mo]1(Cl)([n]1c(N3c3[n]6cccc3)cccc1)([n]1c(N4c3[n]7cccc3)cccc1)[n]1c(N5c3[n]8cccc3)cccc1)cccc2)cccc9)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Remarkable regioselectivity in the preparation of the first heterotrimetallic Mo[quadruple bond]W...Cr chain.
• Authors of publication: Nippe, Michael; Timmer, George H; Berry, John F
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 29
• Pages of publication: 4357 - 4359
• a: 18.87 ± 0.002 Å
• b: 16.189 ± 0.002 Å
• c: 15.9337 ± 0.0019 Å
• α: 90°
• β: 113.102 ± 0.001°
• γ: 90°
• Cell volume: 4477.3 ± 0.9 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0201
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.0481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No