Information card for entry 1505006

Structure parameters

• Formula: C37 H47 Cl3 Fe2 N4 O6 S2
• Calculated formula: C37 H47 Cl3 Fe2 N4 O6 S2
• SMILES: O=C(N[c]12[cH]3[cH]4[Fe]5678923([cH]1[cH]45)[cH]1[cH]6[cH]8[cH]9[c]71C(=O)NCCSSCCNC(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]7[cH]8[c]62NC(=O)OC(C)(C)C)OC(C)(C)C.ClC(Cl)Cl
• Title of publication: Surface Studies of Aminoferrocene Derivatives on Gold: Electrochemical Sensors for Chemical Warfare Agents
• Authors of publication: Khan, Mohammad A. K.; Long, Yi-Tao; Schatte, Gabriele; Kraatz, Heinz-Bernhard
• Journal of publication: Analytical Chemistry
• Year of publication: 2007
• Journal volume: 79
• Journal issue: 7
• Pages of publication: 2877
• a: 11.8954 ± 0.0003 Å
• b: 13.3664 ± 0.0004 Å
• c: 16.6714 ± 0.0005 Å
• α: 85.6016 ± 0.0016°
• β: 79.3536 ± 0.0016°
• γ: 69.328 ± 0.0016°
• Cell volume: 2437.19 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No