Information card for entry 2019792

Structure parameters

• Chemical name: <i>fac</i>-(2-{[3,5-Bis(4-methoxyphenyl)-2<i>H</i>-pyrrol-2-ylidene-κ<i>N</i>^1^]amino}-3,5-bis(4-methoxyphenyl)-1<i>H</i>-pyrrol-1-ido-κ<i>N</i>^1^)tricarbonyl(dimethyl sulfoxide-κ<i>O</i>)rhenium(I),
• Formula: C41 H36 N3 O8 Re S
• Calculated formula: C41 H36 N3 O8 Re S
• SMILES: [Re]1([O]=S(C)C)(n2c(N=c3[n]1c(cc3c1ccc(OC)cc1)c1ccc(OC)cc1)c(cc2c1ccc(OC)cc1)c1ccc(OC)cc1)(C#[O])(C#[O])C#[O]
• Title of publication: Two <i>fac</i>-tricarbonylrhenium(I) azadipyrromethene (ADPM) complexes: ligand-substitution effect on crystal structure
• Authors of publication: Cibian, Mihaela; Bessette, André; O'Connor, Andrew; Ferreira, Janaina G.; Hanan, Garry S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• a: 10.7054 ± 0.0004 Å
• b: 10.933 ± 0.0004 Å
• c: 16.7416 ± 0.0007 Å
• α: 78.195 ± 0.002°
• β: 81.029 ± 0.002°
• γ: 75.883 ± 0.002°
• Cell volume: 1848.46 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes