Information card for entry 2300672

Structure parameters

• Formula: C6 D12 N4
• Calculated formula: C6 D12 N4
• Title of publication: High-pressure sapphire capillary cell for synchrotron single-crystal X-ray diffraction measurements to 1500 bar
• Authors of publication: McMonagle, Charles J.; Allan, David R.; Warren, Mark R.; Kamenev, Konstantin V.; Turner, Gemma F.; Moggach, Stephen A.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2020
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 1519 - 1523
• a: 7.0195 ± 0.0001 Å
• b: 7.0195 ± 0.0001 Å
• c: 7.0195 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 345.874 ± 0.009 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 217
• Hermann-Mauguin space group symbol: I -4 3 m
• Hall space group symbol: I -4 2 3
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.325
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes