Information card for entry 1561254

Structure parameters

• Formula: C84 H68 Mg N12 O8
• Calculated formula: C84 H68 Mg N12 O8
• SMILES: C1(=c2ccc3=C(c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Mg]([n]45)(n67)n23)c1ccc(cc1)OC(=O)c1ccccc1)c1ccc(cc1)OC(=O)c1ccccc1)c1ccc(cc1)OC(=O)c1ccccc1)c1ccc(cc1)OC(=O)c1ccccc1.C1N2CN3CN1CN(C2)C3.C1N2CN3CN1CN(C2)C3
• Title of publication: Two novel magnesium(II) meso-tetraphenylporphyrin-based coordination complexes: Syntheses, combined experimental and theoretical structures elucidation, spectroscopy, photophysical properties and antibacterial activity
• Authors of publication: Amiri, Nesrine; Hajji, Melek; Taheur, Fadia Ben; Chevreux, Sylviane; Roisnel, Thierry; Lemercier, Gilles; Nasri, Habib
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2018
• Journal volume: 258
• Pages of publication: 477 - 484
• a: 17.3912 ± 0.0009 Å
• b: 11.5588 ± 0.0007 Å
• c: 19.4079 ± 0.0011 Å
• α: 90°
• β: 113.23 ± 0.002°
• γ: 90°
• Cell volume: 3585.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.175
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.2291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes