Information card for entry 7035898

Structure parameters

• Chemical name: C69 H56 Cu N10 O7, 2(Cl O4), 2(C3 H7 N O), 4(H2 O)
• Formula: C75 H78 Cl2 Cu N12 O21
• Calculated formula: C75 H76 Cl2 Cu N12 O21
• SMILES: c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCCn1c2C[N]34Cc5[n](c6ccccc6n5CCCN5C(=O)c6cccc7cccc(c67)C5=O)[Cu]4([n]4c5ccccc5n(CCCN5C(=O)c6cccc7cccc(C5=O)c67)c4C3)([n]2c2ccccc12)[OH2].CN(C)C=O.CN(C)C=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O.O.O
• Title of publication: Enhancement in intramolecular interactions and in vitro biological activity of a tripodal tetradentate system upon complexation.
• Authors of publication: Tyagi, Nidhi; Viji, Mambattakkara; Karunakaran, Suneesh C.; Varughese, Sunil; Ganesan, Shilpa; Priya, Sulochana; Saneesh Babu, P. S.; Nair, Asha S.; Ramaiah, Danaboyina
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 35
• Pages of publication: 15591 - 15601
• a: 15.244 ± 0.008 Å
• b: 15.37 ± 0.009 Å
• c: 17.48 ± 0.009 Å
• α: 82.582 ± 0.008°
• β: 80.483 ± 0.019°
• γ: 88.567 ± 0.019°
• Cell volume: 4005 ± 4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1486
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.2206
• Weighted residual factors for all reflections included in the refinement: 0.2587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No