Information card for entry 7026384

Structure parameters

• Common name: methyl-3-ferrocenylnaphthalene-2-carboxylate
• Formula: C22 H18 Fe O2
• Calculated formula: C22 H18 Fe O2
• SMILES: [Fe]12345678([cH]9[cH]4[cH]2[cH]3[cH]19)[cH]1[cH]7[cH]5[c]6([cH]81)c1cc2ccccc2cc1C(=O)OC
• Title of publication: Synthesis, characterisation and biological evaluation of N-(ferrocenyl)naphthoyl amino acid esters as anticancer agents.
• Authors of publication: Mooney, Aine; Corry, Alan J.; Ní Ruairc, Cliodhna; Mahgoub, Thamir; O'Sullivan, Dermot; O'Donovan, Norma; Crown, John; Varughese, Sunil; Draper, Sylvia M.; Rai, Dilip K.; Kenny, Peter T. M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 35
• Pages of publication: 8228 - 8239
• a: 13.9797 ± 0.0015 Å
• b: 8.7249 ± 0.0009 Å
• c: 13.9843 ± 0.0015 Å
• α: 90°
• β: 103.111 ± 0.002°
• γ: 90°
• Cell volume: 1661.2 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0314
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No