Information card for entry 7024303

Structure parameters

• Common name: CuFlamS
• Formula: C128 H70 Cl4 Cu4 N8 Na2 O22
• Calculated formula: C108 H70 Cl3.45 Cu4 N8 Na O22.63
• SMILES: N12[N]3=Cc4c([O]5[Cu]63([O]=C2c2c(C31c1ccc(cc1Oc1c3ccc(O)c1)O)cccc2)[Cl][Cu]123[O]=C7N(C8(c9ccc(cc9Oc9c8ccc(O)c9)O)c8ccccc78)[N]1=Cc1ccccc1[O]2[Cu]12([Cl][Cu]785[N](=Cc5c([O]68)cccc5)N5C6(c8ccc(cc8Oc8c6ccc(O)c8)O)c6ccccc6C5=[O]7)[N](=Cc5ccccc5[O]32)N2C3(c5ccc(cc5Oc5c3ccc(O)c5)O)c3c(C2=[O]1)cccc3)cccc4.[Cl-].[Cl-].O.O.[Na+].O
• Title of publication: Toward the development of prochelators as fluorescent probes of copper-mediated oxidative stress.
• Authors of publication: Hyman, Lynne M.; Stephenson, Clifton J.; Dickens, Marina G.; Shimizu, Ken D.; Franz, Katherine J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 568 - 576
• a: 17.948 ± 0.003 Å
• b: 36.076 ± 0.006 Å
• c: 17.331 ± 0.002 Å
• α: 90°
• β: 120.278 ± 0.006°
• γ: 90°
• Cell volume: 9691 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1091
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1942
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No