Information card for entry 7019096

Structure parameters

• Formula: C92 H86 Cl2 N12 O20 S6 Zn4
• Calculated formula: C92 H86 Cl2 N12 O20 S6 Zn4
• SMILES: c1[n]2c3c(n1S(=O)(=O)c1ccc(cc1)C)cccc3[O]1[Zn]3456[n]7cn(S(=O)(=O)c8ccc(cc8)C)c8cccc(c78)[O]6[Zn]2(Cl)[O]2c6cccc7n(S(=O)(=O)c8ccc(cc8)C)c[n](c67)[Zn]6712[n]1cn(S(=O)(=O)c2ccc(cc2)C)c2cccc(c12)[O]7[Zn](Cl)([n]1cn(c2cccc(c12)[O]56)S(=O)(=O)c1ccc(cc1)C)[O]3c1cccc2n(S(=O)(=O)c3ccc(cc3)C)c[n]4c12.C(C)OCC.CCOCC
• Title of publication: Investigating chelating sulfonamides and their use in metalloproteinase inhibitors.
• Authors of publication: Tanakit, Alisa; Rouffet, Matthieu; Martin, David P.; Cohen, Seth M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 21
• Pages of publication: 6507 - 6515
• a: 13.7701 ± 0.0011 Å
• b: 13.8498 ± 0.0012 Å
• c: 14.3225 ± 0.0012 Å
• α: 74.033 ± 0.003°
• β: 71.268 ± 0.003°
• γ: 75.693 ± 0.003°
• Cell volume: 2448.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No