Information card for entry 1553657

Structure parameters

• Formula: C4 H18 N2 O22 Se6 V3
• Calculated formula: C4 H18 N2 O22 Se6 V3
• 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: 10.0027 ± 0.0006 Å
• b: 10.4765 ± 0.0006 Å
• c: 12.2924 ± 0.0007 Å
• α: 74.478 ± 0.003°
• β: 72.643 ± 0.003°
• γ: 79.707 ± 0.003°
• Cell volume: 1177.8 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for all reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections included in the refinement: 0.0412
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No