Information card for entry 4328928

Structure parameters

• Formula: C28 H33 Mo N3 O3
• Calculated formula: C28 H33 Mo N3 O3
• SMILES: [Mo]1([N](=C(C(=[N]1c1c(cccc1C)C)C)C)c1c(C)cccc1C)(C#[O])(C#[O])(C#[O])C#[N]C(C)(C)C
• 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: 37.1655 ± 0.0018 Å
• b: 10.0977 ± 0.0005 Å
• c: 14.3801 ± 0.0009 Å
• α: 90°
• β: 96.569 ± 0.005°
• γ: 90°
• Cell volume: 5361.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1059
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 0.752
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No