Information card for entry 7242408

Structure parameters

• Formula: C16 H14 Ba N2 O10 S2
• Calculated formula: C16 H14 Ba N2 O10 S2
• Title of publication: Synthesis, structure and the Hirshfeld surface analysis of three novel metal-tiron coordination complexes
• Authors of publication: Tiwari, Ranjay K.; Shruti, Ipsha; Behera, J. N.
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 18
• Pages of publication: 10767 - 10776
• a: 15.8633 ± 0.0018 Å
• b: 17.2055 ± 0.0019 Å
• c: 8.9423 ± 0.0011 Å
• α: 90°
• β: 100.403 ± 0.008°
• γ: 90°
• Cell volume: 2400.6 ± 0.5 ų
• Cell temperature: 296.15 ± 0.02 K
• Ambient diffraction temperature: 296.15 ± 0.02 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: 0.0541
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No