Information card for entry 7231691

Structure parameters

• Formula: C12 H13 I2 N3 S2
• Calculated formula: C12 H13 I2 N3 S2
• Title of publication: Magnetic ordering in a vanadium-organic coordination polymer using a pyrrolo[2,3-d:5,4-d′]bis(thiazole)-based ligand
• Authors of publication: Getmanenko, Yulia A.; Mullins, Christopher S.; Nesterov, Vladimir N.; Lake, Stephanie; Risko, Chad; Johnston-Halperin, Ezekiel
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 63
• Pages of publication: 36223
• a: 16.8767 ± 0.0002 Å
• b: 33.8581 ± 0.0005 Å
• c: 4.4165 ± 0.0001 Å
• α: 90°
• β: 91.65 ± 0.001°
• γ: 90°
• Cell volume: 2522.6 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 8
• Hermann-Mauguin space group symbol: C 1 m 1
• Hall space group symbol: C -2y
• Residual factor for all reflections: 0.0187
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No