Information card for entry 7029223

Structure parameters

• Formula: C27 H23 N7 O4
• Calculated formula: C27 H23 N7 O4
• SMILES: O(C)C(=O)c1ccc(cc1)Cn1nnc(c1)c1nc(ccc1)c1nnn(c1)Cc1ccc(cc1)C(=O)OC
• Title of publication: Synthesis, structural, photophysical and electrochemical studies of various d-metal complexes of btp [2,6-bis(1,2,3-triazol-4-yl)pyridine] ligands that give rise to the formation of metallo-supramolecular gels.
• Authors of publication: Byrne, Joseph P.; Kitchen, Jonathan A.; Kotova, Oxana; Leigh, Vivienne; Bell, Alan P.; Boland, John J.; Albrecht, Martin; Gunnlaugsson, Thorfinnur
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 1
• Pages of publication: 196 - 209
• a: 6.3501 ± 0.0013 Å
• b: 12.965 ± 0.003 Å
• c: 14.859 ± 0.003 Å
• α: 92.45 ± 0.03°
• β: 101.17 ± 0.03°
• γ: 100.3 ± 0.03°
• Cell volume: 1177 ± 0.5 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No