Information card for entry 4306053

Structure parameters

• Chemical name: tetra[(fac-tricarbonyl-(2,2'bipyridine)-rhenium(I)]- -(5-10-15-20-tetra(4'pyridyl)porphyrine) tetratriflate
• Formula: C96 H58 F12 N16 O24 Re4 S4
• Calculated formula: C96 H58 F12 N16 O24 Re4 S4
• SMILES: [Re]1([n]2ccccc2c2[n]1cccc2)([n]1ccc(C2=c3[nH]c(=C(C4=NC(=C(c5[nH]c(C(=C6N=C2C=C6)c2cc[n]([Re]6([n]7ccccc7c7[n]6cccc7)(C#[O])(C#[O])C#[O])cc2)cc5)c2cc[n]([Re]5([n]6ccccc6c6[n]5cccc6)(C#[O])(C#[O])C#[O])cc2)C=C4)c2cc[n]([Re]4([n]5c(c6[n]4cccc6)cccc5)(C#[O])(C#[O])C#[O])cc2)cc3)cc1)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Structural and Photophysical Characterization of Multichromophoric Pyridylporphyrin-Rhenium(I) Conjugates
• Authors of publication: Massimo Casanova; Ennio Zangrando; Elisabetta Iengo; Enzo Alessio; Maria Teresa Indelli; Franco Scandola; Michele Orlandi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 10407 - 10418
• a: 16.546 ± 0.004 Å
• b: 19.76 ± 0.005 Å
• c: 39.363 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12870 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1217
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.2245
• Weighted residual factors for all reflections included in the refinement: 0.2641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No