Information card for entry 4088949

Structure parameters

• Formula: C26 H26 Fe N2 O2
• Calculated formula: C26 H26 Fe N2 O2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)NC(=O)C1C(=O)c2ccccc2N(C=1)C1CCCCC1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis of Bioorganometallic Nanomolar-Potent CB2Agonists Containing a Ferrocene Unit
• Authors of publication: Sansook, Supojjanee; Tuo, Wei; Lemaire, Lucas; Tourteau, Aurélien; Barczyk, Amélie; Dezitter, Xavier; Klupsch, Frédérique; Leleu-Chavain, Natascha; Tizzard, Graham J.; Coles, Simon J.; Millet, Régis; Spencer, John
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 19
• Pages of publication: 3361
• a: 10.9789 ± 0.0008 Å
• b: 12.9558 ± 0.0009 Å
• c: 15.6161 ± 0.0011 Å
• α: 94.871 ± 0.004°
• β: 104.798 ± 0.004°
• γ: 102.578 ± 0.004°
• Cell volume: 2072.7 ± 0.3 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: 0.0513
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No