Information card for entry 4335770

Structure parameters

• Formula: C46 H27 Cl N4 O2 Ru
• Calculated formula: C46 H27 Cl N4 O2 Ru
• SMILES: c12n3c4ccc3c(c1cc1C(=c3ccc5=C(c6ccc(=C4c4ccccc4)[n]6[Ru]([n]21)(n35)(C#[O])(C#[O])Cl)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Isomerization of N-Fused Tetraphenylporphyrin Ruthenium(II) Complexes
• Authors of publication: Motoki Toganoh; Hideaki Matsuo; Ayumi Sato; Yuya Hirashima; Hiroyuki Furuta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 9613 - 9619
• a: 14.818 ± 0.008 Å
• b: 12.632 ± 0.006 Å
• c: 20.895 ± 0.011 Å
• α: 90°
• β: 103.401 ± 0.006°
• γ: 90°
• Cell volume: 3805 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.1167
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.2115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No