Information card for entry 2010547

Structure parameters

• Formula: C14 H14 Cl2 Fe N3 O3
• Calculated formula: C14 H14 Cl2 Fe N3 O3
• SMILES: [Fe]12(Cl)(Cl)([OH]CC)[n]3ccccc3C(=O)N1C(=O)c1[n]2cccc1
• Title of publication: [Fe(C~12~H~8~N~3~O~2~)Cl~2~(<i>R</i>OH)], with <i>R</i> = Me and Et
• Authors of publication: Kajiwara, Takashi; Ito, Tasuku
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 22 - 23
• a: 8.5609 ± 0.0006 Å
• b: 8.5998 ± 0.0006 Å
• c: 12.0245 ± 0.0009 Å
• α: 99.744 ± 0.001°
• β: 99.944 ± 0.001°
• γ: 110.483 ± 0.001°
• Cell volume: 791.13 ± 0.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.033
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No