Information card for entry 4328965

Structure parameters

• Common name: gallium(III) protoporphyrin-IX pyridine dimer
• Formula: C83 H77 Ga2 N11 O8
• Calculated formula: C84 H78 Ga2 N10 O8
• SMILES: c1(c2=Cc3[n]4[Ga]567([n]8c(=Cc9n6c(C=c4c(c3C=C)C)c(c9CCC(=O)O[Ga]346([n]9c%10=Cc%11n6c(C=c6[n]4c(C=c4c(c(c(=Cc9c(c%10CCC(=O)O)C)n34)C=C)C)c(c6C)C=C)c(c%11CCC(=O)O7)C)[n]3ccccc3)C)c(c(c8C=c(n25)c1C=C)C)CCC(=O)O)[n]1ccccc1)C.c1ccccc1
• Title of publication: [Gallium(III) protoporphyrin IX]2: A Soluble Diamagnetic Model for Malaria Pigment
• Authors of publication: D. Scott Bohle; Erin L. Dodd
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 4411 - 4413
• a: 12.6243 ± 0.0005 Å
• b: 15.6195 ± 0.0007 Å
• c: 17.6369 ± 0.0007 Å
• α: 90°
• β: 101.127 ± 0.001°
• γ: 90°
• Cell volume: 3412.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0682
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No