Information card for entry 7054092

Structure parameters

• Formula: C92 H88 Cl4 Cu2 N12 O22
• Calculated formula: C92 H88 Cl4 Cu2 N12 O22
• SMILES: [Cu]12345[n]6cc7ccccc7c7cc8c9ccccc9c[n]9[Cu]%10([n](c67)c89)([n]6c7[n]1cc1ccccc1c7cc1c7ccccc7c[n]%10c61)([n]1cc6c(c7cc8c9c(c[n]2c8[n]3c17)cccc9)cccc6)[n]1cc2c(c3cc6c7c(c[n]4c6[n]5c13)cccc7)cccc2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O(CC)CC.O(CC)CC.O(CC)CC.O(CC)CC.O.O
• Title of publication: Transition metal complexes of a super rigid anthyridine ligand: structural, magnetic and DFT studies
• Authors of publication: Wang, Wen-Zhen; Hsieh, Chang-Lin; Ismayilov, Rayyat H.; Hsu, Chia-Hung; Liu, Isiah Po-Chun; Liu, Yi-Hung; Lee, Gene-Hsiang; Peng, Shie-Ming
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 11
• Pages of publication: 2340
• a: 13.8833 ± 0.0003 Å
• b: 33.8521 ± 0.0009 Å
• c: 19.152 ± 0.0004 Å
• α: 90°
• β: 94.9954 ± 0.0012°
• γ: 90°
• Cell volume: 8966.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1969
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.22
• Weighted residual factors for all reflections included in the refinement: 0.2667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No