Information card for entry 2012422

Structure parameters

• Formula: C21 H17 Fe N3 O S
• Calculated formula: C21 H17 Fe N3 O S
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81C(=O)NC(=S)Nc1cccc2cccnc12
• Title of publication: <i>N</i>-(Ferrocenecarbonyl)-<i>N</i>'-(quinolin-8-yl)thiourea
• Authors of publication: Yang, Jia-Xiang; Tian, Yu-Peng; Liu, Qing-Liang; Xie, Yong-Shu; Fun, Hoong-Kun; Chantrapromma, Suchada; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: m43 - m44
• a: 12.9519 ± 0.0001 Å
• b: 18.1406 ± 0.0001 Å
• c: 15.6117 ± 0.0002 Å
• α: 90°
• β: 95.23 ± 0.001°
• γ: 90°
• Cell volume: 3652.78 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes