Information card for entry 2212989

Structure parameters

• Chemical name: Ethyl 1-(2-bromoethyl)-3-ferrocenyl-1H-pyrazole-5-carboxylate
• Formula: C18 H19 Br Fe N2 O2
• Calculated formula: C18 H19 Br Fe N2 O2
• SMILES: BrCCn1c(cc([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]9[cH]8[cH]7[cH]23)n1)C(=O)OCC
• Title of publication: Ethyl 1-(2-bromoethyl)-3-ferrocenyl-1<i>H</i>-pyrazole-5-carboxylate
• Authors of publication: Xie, Yong-Sheng; Dong, Wen-Liang; Zheng, Liang-Wen; Zhang, Jin-Hua; Zhao, Bao-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: m978 - m979
• a: 17.8019 ± 0.0013 Å
• b: 9.4929 ± 0.0006 Å
• c: 10.3623 ± 0.0007 Å
• α: 90°
• β: 94.13 ± 0.005°
• γ: 90°
• Cell volume: 1746.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes