Information card for entry 1516848

Structure parameters

• Formula: C67 H60 N6 O3
• Calculated formula: C67 H60 N6 O3
• SMILES: O1c2c(C(c3cc(cc(c13)COc1ccc(cc1)c1cc(nc(c1)c1ncccc1)c1ncccc1)C(C)(C)C)(C)C)cc(cc2COc1ccc(cc1)c1cc(nc(c1)c1ncccc1)c1ncccc1)C(C)(C)C
• Title of publication: Flexible dinucleating N,N,N-tridentate ligands based on a xanthene scaffold
• Authors of publication: Tanya Tan; Carolina Gimbert-Surinach; Mohan Bhadbhade; Stephen B. Colbran
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 399
• Pages of publication: 55 - 61
• a: 10.058 ± 0.002 Å
• b: 27.711 ± 0.006 Å
• c: 18.798 ± 0.004 Å
• α: 90°
• β: 98.22 ± 0.03°
• γ: 90°
• Cell volume: 5185.5 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No