Information card for entry 4306055

Structure parameters

• Chemical name: tetra[(fac-tricarbonyl-(2,2'bipyridine)-rhenium(I)]- -(5-10-15-20-tetra(3'pyridyl)porphyrine) tetratriflate acetone solvate
• Formula: C114 H94 F12 N16 O30 Re4 S4
• Calculated formula: C114 H94 F12 N16 O30 Re4 S4
• SMILES: c12=C(c3nc(=C(c4ccc(C(=c5ccc(n5)C(=c(cc1)[nH]2)c1c[n](ccc1)[Re]1([n]2ccccc2c2[n]1cccc2)(C#[O])(C#[O])C#[O])c1c[n](ccc1)[Re]1([n]2ccccc2c2[n]1cccc2)(C#[O])(C#[O])C#[O])[nH]4)c1c[n](ccc1)[Re]1([n]2ccccc2c2[n]1cccc2)(C#[O])(C#[O])C#[O])cc3)c1c[n](ccc1)[Re]1([n]2ccccc2c2[n]1cccc2)(C#[O])(C#[O])C#[O].FC(F)(F)S(=O)(=O)[O-].FC(S(=O)(=O)[O-])(F)F.O=C(C)C.O=C(C)C.O=C(C)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].O=C(C)C.O=C(C)C.O=C(C)C
• 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: 20.479 ± 0.004 Å
• b: 15.689 ± 0.003 Å
• c: 22.865 ± 0.004 Å
• α: 90°
• β: 108.733 ± 0.014°
• γ: 90°
• Cell volume: 6957 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0453
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No