Information card for entry 4029073

Structure parameters

• Chemical name: 1,3-Dibenzyl-1-(ferrocenylmethyl)thiourea
• Formula: C26 H26 Fe N2 S
• Calculated formula: C26 H26 Fe N2 S
• SMILES: [Fe]12345678([cH]9[cH]7[cH]5[cH]6[cH]89)[cH]5[c]1(CN(Cc1ccccc1)C(=S)NCc1ccccc1)[cH]2[cH]3[cH]45
• 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: 12.8513 ± 0.0006 Å
• b: 15.8223 ± 0.0008 Å
• c: 10.9565 ± 0.0006 Å
• α: 90°
• β: 96.729 ± 0.005°
• γ: 90°
• Cell volume: 2212.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No