Information card for entry 7006933

Structure parameters

• Formula: C40 H33 Gd N7 O9
• Calculated formula: C37 H30 Gd N7 O9
• SMILES: [Gd]123456(n8c9ccc8C(=c8[n]1c(cc8)C=[N]2c1cc(c(cc1[N]3=Cc1[n]4c(cc1)=C9c1ccccc1)OC)OC)c1ccccc1)(ON(=[O]5)=O)(ON(=[O]6)=O)[OH]C
• Title of publication: New polyethyleneglycol-functionalized texaphyrins: synthesis and in vitro biological studies.
• Authors of publication: Wei, Wen-Hao; Wang, Zhong; Mizuno, Toshihisa; Cortez, Cecilia; Fu, Lei; Sirisawad, Mint; Naumovski, Louie; Magda, Darren; Sessler, Jonathan L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 16
• Pages of publication: 1934 - 1942
• a: 17.9235 ± 0.0002 Å
• b: 11.987 ± 0.0001 Å
• c: 18.784 ± 0.0002 Å
• α: 90°
• β: 114.244 ± 0.001°
• γ: 90°
• Cell volume: 3679.79 ± 0.07 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No