Information card for entry 2234459

Structure parameters

• Common name: Bis(guanidinium) naphthalene-1,5-disulfonate‒18-crown-6 (1/1)
• Chemical name: Bis(guanidinium) naphthalene-1,5-disulfonate 1,4,7,10,13,16-hexaoxacyclooctadecane
• Formula: C24 H42 N6 O12 S2
• Calculated formula: C24 H42 N6 O12 S2
• SMILES: c1(c2c(c(ccc2)S(=O)(=O)[O-])ccc1)S(=O)(=O)[O-].C1OCCOCCOCCOCCOCCOC1.NC(=[NH2+])N.NC(=[NH2+])N
• Title of publication: Bis(guanidinium) naphthalene-1,5-disulfonate‒18-crown-6 (1/1)
• Authors of publication: Wei, Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o990
• a: 8.5275 ± 0.0017 Å
• b: 9.1291 ± 0.0018 Å
• c: 11.47 ± 0.002 Å
• α: 111.97 ± 0.03°
• β: 96.1 ± 0.03°
• γ: 99.38 ± 0.03°
• Cell volume: 803.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes