Information card for entry 7034310

Structure parameters

• Chemical name: (R)-N-(4-nitrophenyl)-N'-[2-methyl-ferrocenemethyl]-urea
• Formula: C19 H20 Fe N3 O3.5
• Calculated formula: C19 H20 Fe N3 O3.5
• SMILES: [c]12([c]3([cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)C)CNC(=O)NC1C=CC(C=C1)N(=O)=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: 11.1747 ± 0.0005 Å
• b: 7.2439 ± 0.0003 Å
• c: 22.0137 ± 0.0011 Å
• α: 90°
• β: 92.116 ± 0.002°
• γ: 90°
• Cell volume: 1780.76 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No