Information card for entry 1553659

Structure parameters

• Formula: C8 H44 N4 O48 Se12 V6
• Calculated formula: C8 H44 N4 O48 Se12 V6
• Title of publication: Understanding structural adaptability: a reactant informatics approach to experiment design
• Authors of publication: Xu, Rosalind J.; Olshansky, Jacob H.; Adler, Philip D. F.; Huang, Yongjia; Smith, Matthew D.; Zeller, Matthias; Schrier, Joshua; Norquist, Alexander J.
• Journal of publication: Molecular Systems Design & Engineering
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 473
• a: 18.816 ± 0.005 Å
• b: 7.934 ± 0.005 Å
• c: 34.439 ± 0.005 Å
• α: 90°
• β: 95.85 ± 0.005°
• γ: 90°
• Cell volume: 5114 ± 4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections: 0.1185
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1599
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No