Information card for entry 7705069

Structure parameters

• Formula: C32 H20.5 Bi2 Cl4 N5.5 O4
• Calculated formula: C32 H20.5 Bi2 Cl4 N5.5 O4
• SMILES: [Bi]1(Cl)(Cl)(Cl)([n]2cccc3c2c2[n]1cccc2cc3)OC1=[O][Bi]23(Cl)([n]4cccc5c4c4[n]2cccc4cc5)[n]2c1cccc2C(=O)O3.N#CC
• Title of publication: Synthesis and photoluminescence of three bismuth(III)-organic compounds bearing heterocyclic N-donor ligands.
• Authors of publication: Adcock, Alyssa K.; Ayscue, 3rd, R Lee; Breuer, Leticia M.; Verwiel, Chloe P.; Marwitz, Alexander C.; Bertke, Jeffery A.; Vallet, Valérie; Réal, Florent; Knope, Karah E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 33
• Pages of publication: 11756 - 11771
• a: 9.7898 ± 0.0006 Å
• b: 13.7846 ± 0.0009 Å
• c: 27.4465 ± 0.0018 Å
• α: 102.725 ± 0.002°
• β: 90.442 ± 0.002°
• γ: 110.737 ± 0.002°
• Cell volume: 3363.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0425
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No