Information card for entry 4116934

Structure parameters

• Formula: C61 H82 Ga K2 N9 O16 Ti
• Calculated formula: C61 H82 Ga K2 N9 O16 Ti
• SMILES: [K+].[K+].[Ga]12345[NH2]c6c(Cc7cccc8O[Ti]9%10(Oc78)(Oc7cccc(c7O9)Cc7cccc(O3)c7[NH2]2)Oc2c(O%10)cccc2Cc2cccc(O5)c2[NH2]4)cccc6O1.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.CCOCC
• Title of publication: Controlling the Orientation of Sequential Ligands in the Self-Assembly of Binuclear Coordination Compounds
• Authors of publication: Markus Albrecht; Roland Fröhlich
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 1656 - 1661
• a: 12.868 ± 0.003 Å
• b: 19.902 ± 0.002 Å
• c: 27.063 ± 0.002 Å
• α: 90°
• β: 102.22 ± 0.01°
• γ: 90°
• Cell volume: 6773.8 ± 1.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• 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: 0.1437
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections: 0.2289
• Weighted residual factors for significantly intense reflections: 0.187
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for significantly intense reflections: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No