Information card for entry 8106543

Structure parameters

• Formula: C16 H13 Fe N3 O2 S
• Calculated formula: C16 H13 Fe N3 O2 S
• SMILES: [Fe]12345678([c]9(S(=O)(=O)n%10cnc%11c%10nccc%11)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Crystal structure of 1-ferrocenylsulfonyl-1H-imidazo[4,5-b]pyridine, C16H13FeN3O2S
• Authors of publication: Hu, Jing; Wang, Lu-Yao; Guo, Xiao-Long; Li, Lu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 3
• Pages of publication: 383 - 384
• a: 8.1311 ± 0.0009 Å
• b: 11.6852 ± 0.0013 Å
• c: 17.044 ± 0.002 Å
• α: 102.754 ± 0.006°
• β: 92.548 ± 0.007°
• γ: 105.563 ± 0.006°
• Cell volume: 1512.3 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No