Information card for entry 4029071

Structure parameters

• Chemical name: N-(Ferrocenylmethyl)-N-phenethyl-1H-benzo[d][1,2,3]triazole-1-carbothioamide
• Formula: C26 H24 Fe N4 S
• Calculated formula: C26 H24 Fe N4 S
• SMILES: [Fe]12345678([c]9([cH]4[cH]2[cH]5[cH]19)CN(C(=S)n1nnc2c1cccc2)CCc1ccccc1)[cH]1[cH]7[cH]8[cH]6[cH]31
• Title of publication: Synthesis of 2-N/S/C-substituted benzothiazoles via intramolecular cyclative cleavage of benzotriazole ring.
• Authors of publication: Kumar, Dhananjay; Mishra, Bhuwan B.; Tiwari, Vinod K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 1
• Pages of publication: 251 - 266
• a: 9.95 ± 0.005 Å
• b: 10.624 ± 0.005 Å
• c: 11.817 ± 0.005 Å
• α: 97.862 ± 0.005°
• β: 110.67 ± 0.005°
• γ: 92.447 ± 0.005°
• Cell volume: 1152.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1012
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No