Information card for entry 7240093

Structure parameters

• Formula: C58 H70 B2 O6 S5 V
• Calculated formula: C58 H69.124 B2 O6 S5 V
• Title of publication: Detailed magnetic analysis and successful deep-neural-network-based conformational prediction for [VO(dmso)5][BPh4]2
• Authors of publication: Sakiyama, Hiroshi; Abiko, Takaaki; Yoshida, Kosuke; Shomura, Kaoru; Mitsuhashi, Ryoji; Koyama, Yoshiki; Mikuriya, Masahiro; Koikawa, Masayuki; Mitsumi, Minoru
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 16
• Pages of publication: 9678 - 9685
• a: 11.7605 ± 0.0007 Å
• b: 12.7062 ± 0.0008 Å
• c: 37.334 ± 0.002 Å
• α: 90°
• β: 91.06 ± 0.001°
• γ: 90°
• Cell volume: 5577.9 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0833
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No