Information card for entry 7115781

Structure parameters

• Formula: C60 H80 Mg N6 O3
• Calculated formula: C60 H80 Mg N6 O3
• SMILES: [Mg]12(OC(=Nc3c(cccc3C(C)C)C(C)C)N(C(=[N]1C(C)C)C#Cc1ccccc1)C(C)C)(OC(=Nc1c(cccc1C(C)C)C(C)C)N(C(=[N]2C(C)C)C#Cc1ccccc1)C(C)C)[O]1CCCC1
• Title of publication: Alkaline earth catalysis for the 100% atom-efficient three component assembly of imidazolidin-2-ones
• Authors of publication: Merle Arrowsmith; William M. S. Shepherd; Michael S. Hill; Gabriele Kociok-Kohn
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12676
• a: 10.1968 ± 0.0002 Å
• b: 10.6378 ± 0.0002 Å
• c: 25.6421 ± 0.0005 Å
• α: 89.1862 ± 0.0009°
• β: 87.2201 ± 0.0009°
• γ: 87.8363 ± 0.0012°
• Cell volume: 2775.97 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1041
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2077
• Weighted residual factors for all reflections included in the refinement: 0.2229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No