Information card for entry 2227956

Structure parameters

• Chemical name: 2-[5-(1,3-Benzodioxol-5-yl)-3-ferrocenyl-4,5-dihydro-1<i>H</i>- pyrazol-1-yl]-4-phenyl-1,3-thiazole
• Formula: C29 H23 Fe N3 O2 S
• Calculated formula: C29 H23 Fe N3 O2 S
• SMILES: s1cc(nc1N1N=C(CC1c1ccc2OCOc2c1)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)c1ccccc1
• Title of publication: 2-[5-(1,3-Benzodioxol-5-yl)-3-ferrocenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4-phenyl-1,3-thiazole
• Authors of publication: Liu, Wei-Yong; Xie, Yong-Sheng; Wang, Bai-Shan; Zhao, Bao-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: m1275
• a: 10.228 ± 0.005 Å
• b: 11.018 ± 0.005 Å
• c: 12.604 ± 0.006 Å
• α: 107.776 ± 0.008°
• β: 100.416 ± 0.008°
• γ: 112.767 ± 0.007°
• Cell volume: 1172.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes