Information card for entry 7219905

Structure parameters

• Formula: C18 H17 Fe N3
• Calculated formula: C18 H17 Fe N3
• SMILES: [Fe]12345678([c]9([cH]1[cH]3[cH]4[cH]29)C(n1nnc2c1cccc2)C)[cH]1[cH]6[cH]8[cH]5[cH]71
• Title of publication: An unprecedented deoxygenation protocol of benzylic alcohols using bis(1- benzotriazolyl)methanethione
• Authors of publication: Kumar, Dhananjay; Singh, Anoop S.; Tiwari, Vinod K.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 6.6888 ± 0.0007 Å
• b: 28.847 ± 0.002 Å
• c: 8.33 ± 0.001 Å
• α: 90°
• β: 104.396 ± 0.011°
• γ: 90°
• Cell volume: 1556.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1214
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No