Information card for entry 7022950

Structure parameters

• Formula: C13 H14 Fe N4
• Calculated formula: C13 H14 Fe N4
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)CNn1cnnc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: A ferrocenyl-substituted 1,2,4-triazole ligand and its Fe(II), Ni(II) and Cu(II) 1D-chain complexes.
• Authors of publication: Scott, Hayley S.; Nafady, Ayman; Cashion, John D.; Bond, Alan M.; Moubaraki, Boujemaa; Murray, Keith S.; Neville, Suzanne M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 28
• Pages of publication: 10326 - 10336
• a: 15.274 ± 0.003 Å
• b: 7.443 ± 0.0015 Å
• c: 10.573 ± 0.002 Å
• α: 90°
• β: 99.16 ± 0.03°
• γ: 90°
• Cell volume: 1186.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0609
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No