Information card for entry 7035897

Structure parameters

• Chemical name: C69 H54 N10 O6, 3(H2 O)
• Formula: C69 H60 N10 O9
• Calculated formula: C69 H58 N10 O9
• SMILES: C(c1nc2ccccc2n1CCCN1C(=O)c2cccc3cccc(c23)C1=O)N(Cc1nc2ccccc2n1CCCN1C(=O)c2cccc3cccc(c23)C1=O)Cc1nc2ccccc2n1CCCN1C(=O)c2cccc3cccc(c23)C1=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: 15.68 ± 0.02 Å
• b: 16.44 ± 0.02 Å
• c: 17.69 ± 0.02 Å
• α: 91.408 ± 0.012°
• β: 115.658 ± 0.013°
• γ: 117.999 ± 0.012°
• Cell volume: 3477 ± 7 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2087
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.2216
• Weighted residual factors for all reflections included in the refinement: 0.2532
• Goodness-of-fit parameter for all reflections included in the refinement: 0.707
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No