Information card for entry 2019791

Structure parameters

• Chemical name: <i>fac</i>-(Acetonitrile-κ<i>N</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^)tricarbonylrhenium(I)‒hexane‒acetonitrile (2/1/2)
• Formula: C46 H43 N5 O7 Re
• Calculated formula: C46 H43 N5 O7 Re
• 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: 12.4549 ± 0.0003 Å
• b: 15.5837 ± 0.0004 Å
• c: 21.1975 ± 0.0005 Å
• α: 90°
• β: 94.5206 ± 0.0011°
• γ: 90°
• Cell volume: 4101.5 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0426
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes