Information card for entry 7119393

Structure parameters

• Formula: C93 H110 Mg2 N10
• Calculated formula: C93 H110 Mg2 N10
• 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: 15.3537 ± 0.0005 Å
• b: 14.2772 ± 0.0005 Å
• c: 19.1707 ± 0.0008 Å
• α: 90°
• β: 104.615 ± 0.004°
• γ: 90°
• Cell volume: 4066.4 ± 0.3 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No