Information card for entry 7114414

Structure parameters

• Formula: C66 H48 Bi2 N4 O12
• Calculated formula: C66 H48 Bi2 N4 O12
• SMILES: [Bi]1234([n]5cccc6ccc7ccc[n]1c7c56)([O]=C(O2)c1c(O)cccc1)Oc1ccccc1C(=O)[O]3[Bi]123([n]5cccc6ccc7ccc[n]1c7c56)([O]=C(O2)c1c(O)cccc1)Oc1ccccc1C(=O)[O]43.c1ccccc1C.c1ccccc1C
• Title of publication: Towards a molecular model for bismuth(iii) subsalicylate. Synthesis and solid-state structure of [Bi(Hsal)3(bipy)(C7H8]2 and [Bi(Hsal)(sal)(1,10-phenanthroline)(C7H8]2
• Authors of publication: Thurston, John H.; Marlier, Elodie M.; Whitmire, Kenton H.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 23
• Pages of publication: 2834
• a: 10.022 ± 0.002 Å
• b: 24.53 ± 0.005 Å
• c: 12.195 ± 0.003 Å
• α: 90°
• β: 107.167 ± 0.004°
• γ: 90°
• Cell volume: 2864.4 ± 1.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.0422
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No