Information card for entry 4347476

Structure parameters

• Formula: C57 H36 Cl3 N2 O9 Re3 Se2
• Calculated formula: C57 H36 Cl3 N2 O9 Re3 Se2
• SMILES: C(#[O])[Re]12(C#[O])(C#[O])[n]3c4=C(c5ccc(C(=c6ccc(C(=c7ccc(=C(c3cc4)c3ccc(C)cc3)[se]17)c1ccc(C)cc1)n6)c1ccc(C)cc1)[se]25)c1ccc(C)cc1.C(#[O])[Re]12(C#[O])(C#[O])[Cl][Re](C#[O])(C#[O])(C#[O])([Cl]1)[Cl]2
• Title of publication: Rhenium(I) Tricarbonyl Complexes of meso-Tetraaryl-21,23-diheteroporphyrins.
• Authors of publication: Kaur, Tejinder; Lee, Way-Zen; Ravikanth, Mangalampalli
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 5305 - 5311
• a: 14.754 ± 0.012 Å
• b: 14.763 ± 0.012 Å
• c: 15.556 ± 0.01 Å
• α: 64.15 ± 0.03°
• β: 61.78 ± 0.02°
• γ: 81.56 ± 0.02°
• Cell volume: 2679 ± 4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1676
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No