Information card for entry 2006793

Structure parameters

• Chemical name: 36,37,38-Trimethoxy-5,10,15-trimethyl-22,25,30,33-tetraoxa-1,19-diazapentacyclo [17.8.8.1^3,7^.1^8,12^.1^13,17^]octatriaconta-3,5,7(36),8,10,12(37),13,15, 17(38)-nonaene sodium thiocyanate clathrate
• Formula: C39 H52 N3 Na O7 S
• Calculated formula: C39 H52 N3 Na O7 S
• SMILES: c12cc(C)cc(c1OC)c1cc(C)cc(c1OC)c1cc(C)cc(c1OC)CN1CCOCCOCCN(C2)CCOCCOCC1.[Na+].[S-]C#N
• Title of publication: Three Complexes of a [2.2]Cryptahemispherand
• Authors of publication: Maverick, Emily F.; Knobler, Carolyn B.; Trueblood, Kenneth N.; Ho, Siew Peng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1822 - 1827
• a: 16.907 ± 0.006 Å
• b: 12.543 ± 0.004 Å
• c: 20.86 ± 0.007 Å
• α: 90°
• β: 117.89 ± 0.03°
• γ: 90°
• Cell volume: 3910 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections: 0.1516
• Weighted residual factors for significantly intense reflections: 0.1354
• Goodness-of-fit parameter for all reflections: 1.064
• Goodness-of-fit parameter for significantly intense reflections: 1.201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No