Information card for entry 7000443

Structure parameters

• Common name: (Na(THF)6)((HB(3,5-(CF3)2Tz)3)2Na)
• Formula: C48 H50 B2 F36 N18 Na2 O6
• Calculated formula: C48 H50 B2 F36 N18 Na2 O6
• SMILES: c1(C(F)(F)F)[n]2n(c(C(F)(F)F)n1)[BH]1n3c(C(F)(F)F)nc(C(F)(F)F)[n]3[Na]234([n]2c(nc(n12)C(F)(F)F)C(F)(F)F)[n]1c(C(F)(F)F)nc(C(F)(F)F)n1[BH](n2c(C(F)(F)F)nc(C(F)(F)F)[n]23)n2c(C(F)(F)F)nc(C(F)(F)F)[n]24.[O]1(CCCC1)[Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Sandwiched sodium and half-sandwiched copper carbonyl complexes featuring polyfluorinated tris(triazolyl)borate [HB(3,5-(CF3)2Tz)3]−
• Authors of publication: Kou, Xiaodi; Wu, Jiang; Cundari, Thomas R.; Dias, H. V. Rasika
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 6
• Pages of publication: 915 - 917
• a: 11.0628 ± 0.0004 Å
• b: 12.1043 ± 0.0005 Å
• c: 14.7207 ± 0.0006 Å
• α: 77.688 ± 0.001°
• β: 78.63 ± 0.001°
• γ: 67.578 ± 0.001°
• Cell volume: 1765.58 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No