Information card for entry 7054119

Structure parameters

• Formula: C15 H13 Cl Mo N2 O2
• Calculated formula: C15 H13 Cl Mo N2 O2
• SMILES: [Mo]12(Cl)([N]#CC)([N]#CC)([CH]3=[CH]1C2c1ccccc31)(C#[O])C#[O]
• Title of publication: Application of an indenyl molybdenum dicarbonyl complex in the isomerisation of α-pinene oxide to campholenic aldehyde
• Authors of publication: Bruno, Sofia M.; Gomes, Ana C.; Gamelas, Carla A.; Abrantes, Marta; Oliveira, M. Conceição; Valente, Anabela A.; Almeida Paz, Filipe A.; Pillinger, Martyn; Romão, Carlos C.; Gonçalves, Isabel S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 7
• Pages of publication: 3172
• a: 8.0476 ± 0.0007 Å
• b: 11.4511 ± 0.001 Å
• c: 16.8556 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1553.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.0457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No