Information card for entry 7712389

Structure parameters

• Formula: C31 H85 Ba Br N4 O43.5 S12 V12
• Calculated formula: C31 H85 Ba Br N4 O43.5 S12 V12
• Title of publication: Mechanistic insights into template-driven polyoxovanadate self-assembly: the role of internal and external templates
• Authors of publication: Repp, Stefan; Junginger, Kim; Sorsche, Dieter; Zorn, Theresa; Poppler, Ann-Christin; Kikukawa, Yuji; Hayashi, Yoshihito; Streb, Carsten
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 19.636 ± 0.0013 Å
• b: 19.636 ± 0.0013 Å
• c: 10.9821 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4234.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 81
• Hermann-Mauguin space group symbol: P -4
• Hall space group symbol: P -4
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No