Information card for entry 7031497

Structure parameters

• Formula: C22 H27 Br N7 O3 Re
• Calculated formula: C22 H27 Br N7 O3 Re
• SMILES: [Br-].[Re]12([n]3c(N4CCCN5CCC[N]2=C45)cccc3N2CCCN3CCC[N]1=C23)(C#[O])(C#[O])C#[O]
• Title of publication: Structural, electrochemical and photophysical investigations of Re(i)-complexes of κ(3)N-tridentate heterocyclic ligands.
• Authors of publication: Pal, Amlan K.; Hanan, Garry S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 31
• Pages of publication: 11811 - 11814
• a: 8.1289 ± 0.0003 Å
• b: 11.6833 ± 0.0005 Å
• c: 13.8021 ± 0.0006 Å
• α: 105.115 ± 0.002°
• β: 105.785 ± 0.002°
• γ: 99.199 ± 0.001°
• Cell volume: 1179.57 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0271
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No