Information card for entry 4306052

Structure parameters

• Chemical name: fac-tricarbonyl-(2,2'bipyridine)-(5-(4'pyridyl)- -10-15-20-triphenylporphyrine)-rhenium(I) triflate dichloromethane solvate
• Formula: C60 H43 Cl6 F3 N7 O6 Re S
• Calculated formula: C60 H43 Cl6 F3 N7 O6 Re S
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])([n]2ccccc2c2[n]1cccc2)[n]1ccc(C2=c3[nH]c(=C(C4=NC(=C(c5[nH]c(cc5)C(=C5N=C2C=C5)c2ccccc2)c2ccccc2)C=C4)c2ccccc2)cc3)cc1.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• 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: 10.566 ± 0.003 Å
• b: 12.476 ± 0.003 Å
• c: 24.17 ± 0.005 Å
• α: 102.09 ± 0.03°
• β: 91.37 ± 0.03°
• γ: 100.27 ± 0.02°
• Cell volume: 3059.3 ± 1.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1429
• Residual factor for significantly intense reflections: 0.1263
• Weighted residual factors for significantly intense reflections: 0.3154
• Weighted residual factors for all reflections included in the refinement: 0.3238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No