Information card for entry 4028859

Structure parameters

• Formula: C34 H20 Fe N2 S
• Calculated formula: C34 H20 Fe N2 S
• SMILES: [Fe]12345678([c]9(C#Cc%10c%11nsnc%11c(cc%10)C#Cc%10cc%11ccccc%11c%11ccccc%10%11)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Aryl-Substituted Unsymmetrical Benzothiadiazoles: Synthesis, Structure, and Properties
• Authors of publication: Rajneesh Misra; Prabhat Gautam; Shaikh M. Mobin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 12440 - 12452
• a: 14.4585 ± 0.0003 Å
• b: 7.5393 ± 0.0001 Å
• c: 23.5366 ± 0.0004 Å
• α: 90°
• β: 96.619 ± 0.002°
• γ: 90°
• Cell volume: 2548.55 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No