Information card for entry 7119396

Structure parameters

• Formula: C74 H102 Mg2 N6 O
• Calculated formula: C74 H102 Mg2 N6 O
• SMILES: [Mg]12([N](c3c(cccc3C(C)C)C(C)C)=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)[n]1ccccc1C[Mg]1([N](c3c(cccc3C(C)C)C(C)C)=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)[n]1ccccc1C2.O1CCCC1
• 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: 12.3525 ± 0.0007 Å
• b: 12.408 ± 0.0008 Å
• c: 22.7369 ± 0.0014 Å
• α: 101.488 ± 0.003°
• β: 92.55 ± 0.003°
• γ: 93.804 ± 0.003°
• Cell volume: 3401.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No