Information card for entry 7115176

Structure parameters

• Formula: C68 H68 Bi N9 O17
• Calculated formula: C68 H66 Bi N9 O17
• SMILES: [Bi]123([n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1c(NC(=O)CCC(=O)OCC)cccc1)cc2)c1c(NC(=O)CCC(=O)OCC)cccc1)cc3)c1c(NC(=O)CCC(=O)OCC)cccc1)cc6)c1c(NC(=O)CCC(=O)OCC)cccc1)ON(=O)=O.O.O
• Title of publication: Synthesis and crystal structure of an unprecedented bismuth porphyrin containing ester pendant arms
• Authors of publication: Michaudet, Lydie; Richard, Philippe; Boitrel, Bernard
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 17
• Pages of publication: 1589
• a: 14.398 ± 0.0004 Å
• b: 14.979 ± 0.0004 Å
• c: 16.567 ± 0.0004 Å
• α: 116.205 ± 0.001°
• β: 97.249 ± 0.0011°
• γ: 92.672 ± 0.0012°
• Cell volume: 3159.02 ± 0.15 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0955
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No