Information card for entry 7006118

Structure parameters

• Common name: Chisholm 1368
• Formula: C40 H38 B N2 Na O12
• Calculated formula: C40 H38 B N2 Na O12
• SMILES: [Na]12([O]=C5OCC(=[O][Na]34([N]#CC)[N]#CC)OCC(=[O]1)OCC(=[O]3)OCC(=[O]2)OCC(=[O]4)OC5)([N]#CC)[N]#CC.O=C1OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OC1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: 18-membered cyclic esters derived from glycolide and lactide: preparations, structures and coordination to sodium ions.
• Authors of publication: Chisholm, Malcolm H.; Gallucci, Judith C.; Yin, Hongfeng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 42
• Pages of publication: 4811 - 4821
• a: 12.9205 ± 0.001 Å
• b: 13.4728 ± 0.001 Å
• c: 13.977 ± 0.002 Å
• α: 80.972 ± 0.004°
• β: 64.021 ± 0.004°
• γ: 63.137 ± 0.005°
• Cell volume: 1948.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No