Information card for entry 7036408

Structure parameters

• Chemical name: fac-tricarbonyl(1,10 phenanthroline)(9H-pyrido[3,4-b]indole)rhenium(I) trifluoromethanesulfonate hemihydrate
• Formula: C27 H16 F3 N4 O6 Re S
• Calculated formula: C27 H16 F3 N4 O6 Re S
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])([n]2c3c(ccc2)ccc2c3[n]1ccc2)[n]1ccc2c3ccccc3[nH]c2c1.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Norharmane rhenium(i) polypyridyl complexes: synthesis, structural and spectroscopic characterization.
• Authors of publication: Maisuls, Iván; Wolcan, Ezequiel; Piro, Oscar E.; Etcheverría, Gustavo A; Petroselli, Gabriela; Erra-Ballsels, Rosa; Cabrerizo, Franco M.; Ruiz, Gustavo T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 39
• Pages of publication: 17064 - 17074
• a: 11.7831 ± 0.0002 Å
• b: 13.8328 ± 0.0003 Å
• c: 17.5603 ± 0.0003 Å
• α: 90°
• β: 94.139 ± 0.002°
• γ: 90°
• Cell volume: 2854.75 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No