Information card for entry 4334952

Structure parameters

• Formula: C23 H20 Cl Mo N3 O2
• Calculated formula: C23 H20 Cl Mo N3 O2
• SMILES: [Mo]1234(Cl)(=C5N(N(N=C5c5ccc(cc5)C)c5ccccc5)C)([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O]
• Title of publication: Exploring the Scope of a Novel Ligand Class: Synthesis and Catalytic Examination of Metal Complexes with 'Normal' 1,2,3-Triazolylidene Ligands
• Authors of publication: Lars-Arne Schaper; Lilian Graser; Xuhui Wei; Rui Zhong; Karl Öfele; Alexander Pöthig; Mirza Cokoja; Bettina Bechlars; Wolfgang A. Herrmann; Fritz E. Kühn
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6142 - 6152
• a: 14.9104 ± 0.0005 Å
• b: 11.4808 ± 0.0004 Å
• c: 14.0996 ± 0.0005 Å
• α: 90°
• β: 115.127 ± 0.001°
• γ: 90°
• Cell volume: 2185.21 ± 0.13 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0685
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No