Information card for entry 4310235

Structure parameters

• Chemical name: bis[trans,cis,cis-dichloro-dicarbonyl- bis(ethanol-zinc(II)-5,10-bis(4'pyridyl)-15,20-diphenyl-porphyrinato)- -ruthenium(II)] octachloroform solvate
• Formula: C100 H72 Cl28 N12 O6 Ru2 Zn2
• Calculated formula: C100 H72 Cl28 N12 O6 Ru2 Zn2
• SMILES: c12=C(c3[n]4[Zn]56(n2c(=C2c7ccc(=C(c8n6c(C(=c4cc3)c3ccccc3)cc8)c3cc[n]([Ru]([n]4ccc(C6=c8ccc9=C(c%10[n]%11[Zn]%12([n]%13c(=C(c%14n%12c(C(=c%11cc%10)c%10ccccc%10)cc%14)c%10ccccc%10)ccc6%13)(n89)[OH]CC)c6cc[n]([Ru]([n]8ccc2cc8)(C#[O])(C#[O])(Cl)Cl)cc6)cc4)(C#[O])(C#[O])(Cl)Cl)cc3)[n]57)cc1)[OH]CC)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Pyridylporphyrin Metallacycles with a Slipped Cofacial Geometry: Spectroscopic, X-ray, and Photophysical Characterization
• Authors of publication: Elisabetta Iengo; Ennio Zangrando; Marco Bellini; Enzo Alessio; Anna Prodi; Claudio Chiorboli; Franco Scandola
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 9752 - 9762
• a: 11.239 ± 0.004 Å
• b: 14.018 ± 0.004 Å
• c: 37.997 ± 0.007 Å
• α: 90°
• β: 90.95 ± 0.03°
• γ: 90°
• Cell volume: 5986 ± 3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0971
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.2269
• Weighted residual factors for all reflections included in the refinement: 0.2529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No