Information card for entry 4028245

Structure parameters

• Formula: C18 H11 Br Fe N2 S
• Calculated formula: C18 H11 Br Fe N2 S
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C#Cc1c2nsnc2c(Br)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Donor-Acceptor Ferrocenyl-Substituted Benzothiadiazoles: Synthesis, Structure, and Properties
• Authors of publication: Rajneesh Misra; Prabhat Gautam; Thaksen Jadhav; Shaikh M. Mobin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 4940 - 4948
• a: 5.8233 ± 0.0013 Å
• b: 10.972 ± 0.003 Å
• c: 25.131 ± 0.004 Å
• α: 92.163 ± 0.016°
• β: 94.088 ± 0.016°
• γ: 90.087 ± 0.018°
• Cell volume: 1600.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0456
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No