Information card for entry 8101858

Structure parameters

• Common name: 5-ferrocenylsalicylate titanocene
• Chemical name: (5-ferrocenyl-2-hydroxybenzenecarboxylato-O,O')titanocene(IV)
• Formula: C27 H22 Fe O3 Ti
• Calculated formula: C27 H22 Fe O3 Ti
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[c]7([cH]81)c1ccc2O[Ti]3456789%10(OC(=O)c2c1)([cH]1[cH]3[cH]4[cH]5[cH]61)[cH]1[cH]7[cH]8[cH]9[cH]%101
• Title of publication: Crystal structure of (5-ferrocenyl-2-hydroxy-benzenecarboxylato-O, O')titanocene(IV), (C~5~H~5~)Fe(C~12~H~7~O~3~)Ti(C~5~H~5~)~2~
• Authors of publication: Gao, Z.-W.; Wang, G.-F.; Gao, L.-X.; Zhang, C.-Y.; Wu, D.-H.; Yu, W.-R.; Liu, Z.-T.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 4
• Pages of publication: 551 - 552
• a: 13.752 ± 0.004 Å
• b: 12.18 ± 0.004 Å
• c: 12.468 ± 0.003 Å
• α: 90°
• β: 92.42 ± 0.02°
• γ: 90°
• Cell volume: 2086.5 ± 1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1899
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 0.776
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No