Information card for entry 7005615

Structure parameters

• Common name: bis(2,3,5,6,8,9-hexahydro-1,4,7,10-benzotetraoxacyclododecin- 12-aminium) hexafluorosilicate dihydrate
• Chemical name: bis(2,3,5,6,8,9-hexahydro-1,4,7,10-benzotetraoxacyclododecin- 12-aminium) hexafluorosilicate dihydrate
• Formula: C24 H40 F6 N2 O10 Si
• Calculated formula: C24 H40 F6 N2 O10 Si
• SMILES: c12c(ccc([NH3+])c2)OCCOCCOCCO1.F[Si](F)(F)(F)([F-])[F-].O.c12c(ccc([NH3+])c2)OCCOCCOCCO1.O
• Title of publication: Two new "onium" fluorosilicates, the products of interaction of fluorosilicic acid with 12-membered macrocycles: structures and spectroscopic properties.
• Authors of publication: Gelmboldt, Vladimir O.; Ganin, Eduard V.; Fonari, Marina S.; Simonov, Yurii A.; Koroeva, Larisa V.; Ennan, Alim A.; Basok, Stepan S.; Shova, Sergiu; Kählig, Hanspeter; Arion, Vladimir B.; Keppler, Bernhard K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 27
• Pages of publication: 2915 - 2924
• a: 21.8548 ± 0.0006 Å
• b: 8.0635 ± 0.0002 Å
• c: 8.53 ± 0.0002 Å
• α: 90°
• β: 98.599 ± 0.002°
• γ: 90°
• Cell volume: 1486.31 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No