Information card for entry 7234277

Structure parameters

• Chemical name: 3
• Formula: C4 H12 N2 Ni O6
• Calculated formula: C4 H12 N2 Ni O6
• Title of publication: A new tool for validating theoretically derived anisotropic displacement parameters with experiment: directionality of prolate displacement ellipsoids
• Authors of publication: Mroz, D.; George, J.; Kremer, M.; Wang, R.; Englert, U.; Dronskowski, R.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 42
• Pages of publication: 6396
• a: 7.5636 ± 0.00011 Å
• b: 6.5661 ± 0.0001 Å
• c: 9.5826 ± 0.00013 Å
• α: 90°
• β: 116.607 ± 0.0009°
• γ: 90°
• Cell volume: 425.506 ± 0.011 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No