Information card for entry 7023238

Structure parameters

• Formula: C54 H56 Cl Cu4 N8 Na O12
• Calculated formula: C54 H56 Cl Cu4 N8 Na O12
• SMILES: [Cu]1234[O]5[Na]678([O]91[Cu]1%10([O]6c6ccccc6C=[N]%10CC[N]61CC[N]4(CC[N]3=Cc1c5cccc1)C6c1ccccc91)[OH]2)[O]1c2ccccc2C=[N]2[Cu]341[O]17[Cu]56([O]8c7ccccc7C=[N]6CC[N]65CC[N]4(CC2)C6c2ccccc12)[OH]3.Cl(=O)(=O)(=O)[O-]
• Title of publication: Ligand dependent self-assembly of hydroxido-bridged dicopper units templated by sodium ion.
• Authors of publication: Sarkar, Avijit; Paital, Alok Ranjan; Khan, Rais Ahmad; Arjmand, Farukh; Bertolasi, Valerio; Mathonière, Corine; Clérac, Rodolphe; Ray, Debashis
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 34
• Pages of publication: 12495 - 12506
• a: 35.6139 ± 0.0006 Å
• b: 35.6139 ± 0.0006 Å
• c: 11.4732 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12602.4 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No