Information card for entry 7134807

Structure parameters

• Formula: C96 H162 Ca2 N4 O4
• Calculated formula: C90 H148 Ca2 N4 O4
• Title of publication: Low-coordinate calcium peroxide and oxide complexes.
• Authors of publication: Thum, Stefan; Schmidt, Marcel A.; Langer, Jens; Harder, Sjoerd
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 65
• Pages of publication: 12127 - 12130
• a: 12.822 ± 0.0003 Å
• b: 12.859 ± 0.0002 Å
• c: 16.6221 ± 0.0003 Å
• α: 71.9328 ± 0.0016°
• β: 71.5933 ± 0.0019°
• γ: 62.498 ± 0.002°
• Cell volume: 2262.16 ± 0.09 ų
• Cell temperature: 100 ± 0.4 K
• Ambient diffraction temperature: 100 ± 0.4 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: 0.0335
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No