Information card for entry 4306054

Structure parameters

• Chemical name: fac-tricarbonyl-(2,2'bipyridine)-(5-(3'pyridyl)- -10-15-20-triphenylporphyrine)-rhenium(I) triflate
• Formula: C57 H37 F3 N7 O6 Re S
• Calculated formula: C57 H37 F3 N7 O6 Re S
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])([n]2ccccc2c2[n]1cccc2)[n]1cc(C2=c3[nH]c(=C(C4=NC(=C(c5[nH]c(C(=C6N=C2C=C6)c2ccccc2)cc5)c2ccccc2)C=C4)c2ccccc2)cc3)ccc1.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: 24.461 ± 0.004 Å
• b: 13.716 ± 0.003 Å
• c: 17.318 ± 0.004 Å
• α: 90°
• β: 105.56 ± 0.03°
• γ: 90°
• Cell volume: 5597 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 0.732
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No