Information card for entry 7101944

Structure parameters

• Formula: C23 H30 Fe N4 O2
• Calculated formula: C23 H30 Fe N4 O2
• SMILES: c1(O)nc(nc(c1)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)NC(=O)NCCCCCCCC
• Title of publication: Probing the solvent-induced tautomerism of a redox-active ureidopyrimidinone.
• Authors of publication: Alexander, Anne-Marie; Bria, Marc; Brunklaus, Gunther; Caldwell, Stuart; Cooke, Graeme; Garety, James F; Hewage, Shanika G; Hocquel, Yann; McDonald, Niall; Rabani, Gouher; Rosair, Georgina; Smith, Brian O; Spiess, Hans Wolfgang; Rotello, Vincent M; Woisel, Patrice
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 22
• Pages of publication: 2246 - 2248
• a: 6.8841 ± 0.0006 Å
• b: 10.4063 ± 0.001 Å
• c: 16.199 ± 0.0013 Å
• α: 102.073 ± 0.007°
• β: 94.324 ± 0.005°
• γ: 109.281 ± 0.005°
• Cell volume: 1057.95 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No