Information card for entry 1568860

Structure parameters

• Formula: C94 H160 Ca2 N4 O2
• Calculated formula: C88 H146 Ca2 N4 O2
• Title of publication: On the existence of low-valent magnesium-calcium complexes.
• Authors of publication: Mai, Jonathan; Rösch, Bastian; Patel, Neha; Langer, Jens; Harder, Sjoerd
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 4724 - 4734
• a: 12.4506 ± 0.0006 Å
• b: 12.976 ± 0.0006 Å
• c: 16.2431 ± 0.0006 Å
• α: 74.198 ± 0.004°
• β: 73.222 ± 0.004°
• γ: 63.566 ± 0.004°
• Cell volume: 2217.94 ± 0.19 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0464
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No