Information card for entry 1553660

Structure parameters

• Formula: C8 H58.67 N6 O65.33 Se16 V8
• Calculated formula: C8 H58.666 N6 O65.332 Se16 V8
• 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: 17.999 ± 0.0007 Å
• b: 15.658 ± 0.0006 Å
• c: 26.0344 ± 0.001 Å
• α: 90°
• β: 113.803 ± 0.002°
• γ: 90°
• Cell volume: 6713.1 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0534
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections: 0.1724
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0242
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No