Information card for entry 7230577

Structure parameters

• Formula: C14 H21 Br N4
• Calculated formula: C14 H21 Br N4
• Title of publication: Molybdenum(0) tricarbonyl and tetracarbonyl complexes with a cationic pyrazolylpyridine ligand: synthesis, crystal structures and catalytic performance in olefin epoxidation
• Authors of publication: Nogueira, Lucie S.; Neves, Patrícia; Gomes, Ana C.; Lavrador, Pedro; Cunha-Silva, Luís; Valente, Anabela A.; Gonçalves, Isabel S.; Pillinger, Martyn
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 29
• Pages of publication: 16294
• a: 9.0727 ± 0.0004 Å
• b: 7.6409 ± 0.0003 Å
• c: 22.0574 ± 0.001 Å
• α: 90°
• β: 94.711 ± 0.002°
• γ: 90°
• Cell volume: 1523.93 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No