Information card for entry 7713257

Structure parameters

• Formula: C20 H14 Cl Fe N4 O3 Re
• Calculated formula: C20 H14 Cl Fe N4 O3 Re
• SMILES: [Re]1(Cl)(C#[O])(C#[O])(C#[O])[n]2ccccc2c2[n]1nn(c2)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: Synthesis, characterisation and biological evaluation of monometallic Re(I) and heterobimetallic Re(I)/Fe(II) complexes with a 1,2,3-triazolyl pyridine chelating moiety.
• Authors of publication: Jakopec, Silvio; Gourdon-Grünewaldt, Lisa; Čipor, Ivona; Meščić Macan, Andrijana; Perić, Berislav; Piantanida, Ivo; Cariou, Kevin; Gasser, Gilles; Kirin, Srećko I; Raić-Malić, Silvana
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 10.6081 ± 0.0002 Å
• b: 9.5189 ± 0.0002 Å
• c: 41.2655 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4166.88 ± 0.14 ų
• Cell temperature: 295.61 ± 0.18 K
• Ambient diffraction temperature: 295.61 ± 0.18 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No