Information card for entry 2009035

Structure parameters

• Formula: C62 H66 N8 O2 Si
• Calculated formula: C62 H66 N8 O2 Si
• SMILES: [Si]123(O[C@@]4(CC[C@@H]5C([C@@H]5[C@H]5[C@H](CC[C@H]45)C)(C)C)C)(O[C@@]4(CC[C@@H]5C([C@@H]5[C@H]5[C@H](CC[C@H]45)C)(C)C)C)n4c5=Nc6[n]3c(=Nc3n2c(N=c2[n]1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61
• Title of publication: Bis(<i>epi</i>-globulyloxy)(phthalocyaninato)silicon, a new photosensitizer for the photodynamic therapy of cancer
• Authors of publication: Decréau, Richard; Julliard, Michel; Giorgi, Michel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 10
• Pages of publication: 1717 - 1719
• a: 9.608 ± 0.001 Å
• b: 10.742 ± 0.001 Å
• c: 14.468 ± 0.001 Å
• α: 107.121 ± 0.001°
• β: 102.757 ± 0.001°
• γ: 104.349 ± 0.001°
• Cell volume: 1311.1 ± 0.2 ų
• Cell temperature: 298 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No