Information card for entry 2006126

Structure parameters

• Formula: C65 H82 N4 Na2 O20 S4
• Calculated formula: C65 H82 N4 Na2 O20 S4
• SMILES: [Na+].[Na+].S(C([S-])=C(C#N)C#N)CSC([S-])=C(C#N)C#N.O1c2c(OCCOCCOCCOCC1)cccc2.O1c2c(OCCOCCOCCOCC1)cccc2.O1c2c(OCCOCCOCCOCC1)cccc2.O1c2ccccc2OCCOCCOCCOCC1
• Title of publication: Bis(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-pentaoxabenzo[<i>b</i>]cyclopentadecene-<i>O</i>^1^,<i>O</i>^4^,<i>O</i>^7^,<i>O</i>^10^,<i>O</i>^13^)sodium(1+) 1,1,7,7-Tetracyano-3,5-dithiahepta-1,6-diene-2,6-dithiolate(2 ‒) (2/1)
• Authors of publication: Long, De-Liang; Jin, Qun-Hua; Xin, Xin-Quan; Yu, Kai-bei
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 554 - 556
• a: 11.792 ± 0.001 Å
• b: 15.799 ± 0.001 Å
• c: 20.925 ± 0.002 Å
• α: 105.31 ± 0.01°
• β: 96.27 ± 0.001°
• γ: 106.17 ± 0.01°
• Cell volume: 3540.3 ± 0.6 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 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: 0.0914
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections: 0.1494
• Weighted residual factors for significantly intense reflections: 0.1368
• Goodness-of-fit parameter for all reflections: 0.954
• Goodness-of-fit parameter for significantly intense reflections: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No