Information card for entry 4328934

Structure parameters

• Formula: C57 H73 Cl2 Mo2 N5 O8
• Calculated formula: C57 H73 Cl2 Mo2 N5 O8
• SMILES: C1(C(C)=[N](c2c(cccc2C)C)[Mo](C#[O])(C#[O])(C#[O])([N]=1c1c(cccc1C)C)[O]=C(C)O[Mo]1(C#[O])(C#[O])(C#[O])[N](=C(C(C)=[N]1c1c(cccc1C)C)C)c1c(cccc1C)C)C.C(C)[N+](CC)(CC)CC.C(Cl)Cl
• Title of publication: Molybdenum 1,4-Diazabuta-1,3-diene Tricarbonyl Solvento Complexes Revisited: From Solvatochromism to Attractive Ligand-Ligand Interaction
• Authors of publication: Benjamin Oelkers; Alexander Venker; Jörg Sundermeyer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 4636 - 4643
• a: 15.1281 ± 0.0008 Å
• b: 29.3076 ± 0.0014 Å
• c: 15.1729 ± 0.0013 Å
• α: 90°
• β: 118.88 ± 0.005°
• γ: 90°
• Cell volume: 5890.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1629
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 0.651
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No