Information card for entry 1543614

Structure parameters

• Formula: C24 H18 Fe O4
• Calculated formula: C24 H18 Fe O4
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)Oc1ccccc1)[cH]1[cH]8[cH]7[cH]6[c]51C(=O)Oc1ccccc1
• Title of publication: 1,1''Bis'(n'benzotriazolyl) ferrocenecarboxamide: Precursor for synthesis of 1,1''bis'ferrocenoyl esters and thioesters
• Authors of publication: Didem Ardali; Kamuran Gorgun; Deniz Hur
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2014
• Pages of publication: 353 - 359
• a: 10.3386 ± 0.0001 Å
• b: 10.8828 ± 0.0001 Å
• c: 16.3217 ± 0.0002 Å
• α: 90°
• β: 94.219 ± 0.001°
• γ: 90°
• Cell volume: 1831.43 ± 0.03 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 4
• 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: 0.0352
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No