Information card for entry 7018696

Structure parameters

• Formula: C27 H33 Bi N6 O12
• Calculated formula: C27 H33 Bi N6 O12
• SMILES: C1(O[Bi]23456([n]7c1cccc7C(O2)=O)([n]1c(C(=O)O4)cccc1C(=O)O3)[n]1c(C(=O)O5)cccc1C(=O)O6)=O.C[NH2+]C.C[NH2+]C.C[NH2+]C
• Title of publication: Bismuth 2,6-pyridinedicarboxylates: Assembly of molecular units into coordination polymers, CO(2) sorption and photoluminescence.
• Authors of publication: Thirumurugan, A.; Li, Wei; Cheetham, Anthony K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 14
• Pages of publication: 4126 - 4134
• a: 11.8847 ± 0.0003 Å
• b: 12.1913 ± 0.0002 Å
• c: 12.2022 ± 0.0003 Å
• α: 77.297 ± 0.0001°
• β: 69.28 ± 0.0001°
• γ: 70.925 ± 0.0001°
• Cell volume: 1551.92 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No