Information card for entry 4076247

Structure parameters

• Formula: C28 H28 Fe N6 O4
• Calculated formula: C28 H28 Fe N6 O4
• SMILES: [Fe]12345678([cH]9[c]4([cH]3[cH]2[cH]19)C(=O)Nc1cccc(n1)NC(=O)CC)[cH]1[cH]5[cH]6[cH]7[c]81C(=O)Nc1cccc(n1)NC(=O)CC
• Title of publication: Binding and Electrochemical Recognition of Barbiturate and Urea Derivatives by a Regioisomeric Series of Hydrogen-Bonding Ferrocene Receptors
• Authors of publication: Westwood, Joanna; Coles, Simon J.; Collinson, Simon R.; Gasser, Gilles; Green, Stephen J.; Hursthouse, Michael B.; Light, Mark E.; Tucker, James H. R.
• Journal of publication: Organometallics
• Year of publication: 2004
• Journal volume: 23
• Journal issue: 5
• Pages of publication: 946
• a: 14.06 ± 0.0007 Å
• b: 14.06 ± 0.0009 Å
• c: 15.9528 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2731.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.1827
• Residual factor for significantly intense reflections: 0.1338
• Weighted residual factors for significantly intense reflections: 0.3369
• Weighted residual factors for all reflections included in the refinement: 0.3684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No