Information card for entry 2224614

Structure parameters

• Chemical name: <i>catena</i>-Poly[[diaquadichloridomanganese(II)]-μ-1,1'-bis(1<i>H</i>- 1,2,4-triazol-1-ylmethyl)ferrocene]
• Formula: C16 H20 Cl2 Fe Mn N6 O2
• Calculated formula: C16 H20 Cl2 Fe Mn N6 O2
• SMILES: c1ncn(n1)C[c]12[cH]3[Fe]4567891([c]1([cH]4[cH]5[cH]7[cH]91)Cn1c[n](cn1)[Mn]([n]1cnn(c1)C[c]14[cH]5[cH]7[cH]9[cH]1[Fe]1%10%11%124579[c]4([cH]1[cH]%10[cH]%11[cH]%124)Cn1c[n](cn1)[Mn]([OH2])([OH2])(Cl)Cl)([OH2])([OH2])(Cl)Cl)[cH]3[cH]6[cH]28
• Title of publication: <i>catena</i>-Poly[[diaquadichloridomanganese(II)]-μ-1,1'-bis(1<i>H</i>-1,2,4-triazol-1-ylmethyl)ferrocene]
• Authors of publication: Shi, Chong-Yu; Zhou, Xiao-Li; Wu, Bo; Zhu, Ni; Weia, Zhen-Shu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: m96
• a: 5.9596 ± 0.0007 Å
• b: 7.163 ± 0.0008 Å
• c: 12.4226 ± 0.0014 Å
• α: 98.963 ± 0.002°
• β: 101.076 ± 0.002°
• γ: 103.939 ± 0.002°
• Cell volume: 493.6 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes