Information card for entry 1553661

Structure parameters

• Formula: C8 H43 N4 O47 Se12 V6
• Calculated formula: C8 H43 N4 O47 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: 24.713 ± 0.002 Å
• b: 7.9212 ± 0.0008 Å
• c: 34.399 ± 0.002 Å
• α: 90°
• β: 130.376 ± 0.004°
• γ: 90°
• Cell volume: 5129.9 ± 0.8 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• 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: 0.0563
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0613
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No