Information card for entry 7016624

Structure parameters

• Formula: C132 H108 B8 Cu4 F32 N36 S6
• Calculated formula: C132 H108 B3 Cu4 F12 N36 S6
• SMILES: [Cu]12345[n]6ccccc6c6[n]1n(cc6)Cc1ccc(Cn6[n]7[Cu]89%10([n]%11ccccc%11c7cc6)[n]6ccccc6c6[n]8n(cc6)Cc6ccc(Cn7[n]8[Cu]%11%12([n]%13ccccc%13c8cc7)([n]7ccccc7c7[n]%11n(cc7)Cc7ccc(Cn8[n]%10c(c%10[n]9cccc%10)cc8)s7)[n]7ccccc7c7[n]%12n(cc7)Cc7ccc(Cn8[n]9[Cu]%10%11([n]%12ccccc%12c9cc8)([n]8ccccc8c8[n]%10n(cc8)Cc8ccc(Cn9[n]3c(c3[n]2cccc3)cc9)s8)[n]2ccccc2c2[n]%11n(cc2)Cc2ccc(Cn3[n]5c(c5[n]4cccc5)cc3)s2)s7)s6)s1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Molecular squares, cubes and chains from self-assembly of bis-bidentate bridging ligands with transition metal dications.
• Authors of publication: Stephenson, Andrew; Ward, Michael D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 40
• Pages of publication: 10360 - 10369
• a: 54.137 ± 0.009 Å
• b: 18.521 ± 0.003 Å
• c: 43.001 ± 0.012 Å
• α: 90°
• β: 125.747 ± 0.002°
• γ: 90°
• Cell volume: 34993 ± 13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.181
• Residual factor for significantly intense reflections: 0.1071
• Weighted residual factors for significantly intense reflections: 0.2885
• Weighted residual factors for all reflections included in the refinement: 0.3222
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No