Information card for entry 7119395

Structure parameters

• Formula: C44 H55 F2 Mg N3 O
• Calculated formula: C44 H55 F2 Mg N3 O
• Title of publication: Regioselective magnesiation of N-heterocyclic molecules: securing insecure cyclic anions by a β-diketiminate-magnesium clamp.
• Authors of publication: Davin, Laia; McLellan, Ross; Hernán-Gómez, Alberto; Clegg, William; Kennedy, Alan R.; Mertens, Maria; Stepek, Iain A.; Hevia, Eva
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 26
• Pages of publication: 3653 - 3656
• a: 9.2553 ± 0.0009 Å
• b: 12.7671 ± 0.0013 Å
• c: 16.8484 ± 0.0016 Å
• α: 84.318 ± 0.002°
• β: 82.946 ± 0.002°
• γ: 86.524 ± 0.002°
• Cell volume: 1963.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No