Information card for entry 7034312

Structure parameters

• Chemical name: (R,R)-(-)-N,N'-[1-(1-Ferrocenyl-2-phenyl)-ethyl]-urea
• Formula: C37 H38 Fe2 N2 O2
• Calculated formula: C37 H38 Fe2 N2 O2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[C@@H](Cc1ccccc1)NC(=O)N[C@@H]([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)Cc1ccccc1.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: 6.275 ± 0.0002 Å
• b: 19.7316 ± 0.0007 Å
• c: 24.4396 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3026.01 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No