Information card for entry 2300569

Structure parameters

• Formula: C34 H26 Mg N4 O4
• Calculated formula: C34 H26 Mg N4 O4
• SMILES: [Mg]12([N]3=C(Oc4c3c(C)ccc4)C=C3Oc4c(N13)c(ccc4)C)N1c3c(C)cccc3OC1=CC1Oc3c([N]2=1)c(C)ccc3
• Title of publication: An empirical correction for the influence of low-energy contamination
• Authors of publication: Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2015
• Journal volume: 48
• Journal issue: 6
• Pages of publication: 1907 - 1913
• a: 11.3182 ± 0.0014 Å
• b: 14.9745 ± 0.0018 Å
• c: 16.744 ± 0.002 Å
• α: 90°
• β: 93.044 ± 0.002°
• γ: 90°
• Cell volume: 2833.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0499
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes