Information card for entry 4028244

Structure parameters

• Formula: C36 H24 Fe2 N2 S
• Calculated formula: C36 H24 Fe2 N2 S
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C#Cc1c2nsnc2c(cc1)C#Cc1ccc(cc1)[c]12[cH]3[Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[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: 7.8356 ± 0.0003 Å
• b: 13.5503 ± 0.0006 Å
• c: 14.1937 ± 0.0007 Å
• α: 101.051 ± 0.004°
• β: 104.151 ± 0.004°
• γ: 102.601 ± 0.004°
• Cell volume: 1377.45 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No