Information card for entry 2214749

Structure parameters

• Chemical name: Benzotriazol-1-yl methyl ferrocene-1,1'-dicarboxylate
• Formula: C19 H15 Fe N3 O4
• Calculated formula: C19 H15 Fe N3 O4
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)On1nnc2c1cccc2)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)OC
• Title of publication: Benzotriazol-1-yl methyl ferrocene-1,1'-dicarboxylate
• Authors of publication: Kraatz, Heinz-Bernhard; Schatte, Gabriele; Lataifeh, Anas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: m2173 - m2173
• a: 8.272 ± 0.0003 Å
• b: 10.918 ± 0.0003 Å
• c: 18.746 ± 0.0005 Å
• α: 90°
• β: 91.383 ± 0.002°
• γ: 90°
• Cell volume: 1692.53 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0522
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes