Information card for entry 4028857

Structure parameters

• Formula: C36 H23 Fe N3 S
• Calculated formula: C36 H23 Fe N3 S
• SMILES: [Fe]12345678([c]9(c%10ccc(C#Cc%11ccc(n%12c%13ccccc%13c%13ccccc%12%13)c%12nsnc%11%12)cc%10)[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: 8.3665 ± 0.0005 Å
• b: 12.8349 ± 0.0007 Å
• c: 13.9064 ± 0.0008 Å
• α: 92.895 ± 0.005°
• β: 90.071 ± 0.005°
• γ: 92.334 ± 0.004°
• Cell volume: 1490.16 ± 0.15 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: 0.0521
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No