Information card for entry 7034311

Structure parameters

• Chemical name: N-(4-nitrophenyl)-N'-ferrocenemethyl-urea
• Formula: C18 H17 Fe N3 O3
• Calculated formula: C18 H17 Fe N3 O3
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)CNC(=O)Nc1ccc(cc1)N(=O)=O
• Title of publication: The effect of central and planar chirality on the electrochemical and chiral sensing properties of ferrocenyl urea H-bonding receptors.
• Authors of publication: Mulas, Andrea; Willener, Yasmine; Carr-Smith, James; Joly, Kevin M.; Male, Louise; Moody, Christopher J.; Horswell, Sarah L.; Nguyen, Huy V.; Tucker, James H. R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 16
• Pages of publication: 7268 - 7275
• a: 5.7835 ± 0.0004 Å
• b: 30.636 ± 0.003 Å
• c: 9.2241 ± 0.0008 Å
• α: 90°
• β: 96.405 ± 0.006°
• γ: 90°
• Cell volume: 1624.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No