Information card for entry 7026383

Structure parameters

• Common name: methyl-6-ferrocenylnaphthalene-2-carboxylate
• Formula: C22 H18 Fe O2
• Calculated formula: C22 H18 Fe O2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]6[c]8(c3cc4ccc(C(=O)OC)cc4cc3)[cH]7[cH]12
• 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: 14.7851 ± 0.0017 Å
• b: 6.1301 ± 0.0007 Å
• c: 18.161 ± 0.002 Å
• α: 90°
• β: 92.273 ± 0.003°
• γ: 90°
• Cell volume: 1644.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0627
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No