Information card for entry 7704022

Structure parameters

• Common name: 9aprf
• Formula: C27 H21 Fe N O
• Calculated formula: C27 H21 Fe N O
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81c1ccc(/N=C/c2c(O)ccc3c2cccc3)cc1
• Title of publication: A ferrocene functionalized Schiff base containing Cu(ii) complex: synthesis, characterization and parts-per-million level catalysis for azide alkyne cycloaddition.
• Authors of publication: Gayen, Firdaus Rahaman; Ali, Abdul Aziz; Bora, Debashree; Roy, Saptarshi; Saha, Supriya; Saikia, Lakshi; Goswamee, Rajib Lochan; Saha, Biswajit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 20
• Pages of publication: 6578 - 6586
• a: 9.4133 ± 0.0006 Å
• b: 15.4886 ± 0.0009 Å
• c: 13.6365 ± 0.0008 Å
• α: 90°
• β: 104.721 ± 0.002°
• γ: 90°
• Cell volume: 1922.9 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No