Information card for entry 2241582

Structure parameters

• Chemical name: Bis(benzyltrimethylazanium) bis[(4<i>SR</i>,12<i>SR</i>,18<i>RS</i>,26<i>RS</i>)-4,18,26-trihydroxy-12-oxido-13,17-dioxaheptacyclo[14.10.0.0^3,14^.0^4,12^.0^6,11^.0^18,26^.0^19,24^]hexacosa-1,3(14),6,8,10,15,19,21,23-nonaene-5,25-dione] sesquihydrate
• Formula: C68 H61 N2 O17.5
• Calculated formula: C68 H61 N2 O17.5
• Title of publication: Bis(benzyltrimethylammonium) bis[(4<i>SR</i>,12<i>SR</i>,18<i>RS</i>,26<i>RS</i>)-4,18,26-trihydroxy-12-oxido-13,17-dioxaheptacyclo[14.10.0.0^3,14^.0^4,12^.0^6,11^.0^18,26^.0^19,24^]hexacosa-1,3(14),6,8,10,15,19,21,23-nonaene-5,25-dione] sesquihydrate: dimeric structure formation <i>via</i> [O—H—O]^{-^} <i>negative charge-assisted hydrogen bonds ({‒</i>CAHB)} with benzyltrimethylammonium counter-ions
• Authors of publication: Bengiat, Ravell; Gil, Maayan; Klein, Asne; Bogoslavsky, Benny; Cohen, Shmuel; Almog, Joseph
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 399 - 402
• a: 10.934 ± 0.002 Å
• b: 11.088 ± 0.002 Å
• c: 12.402 ± 0.002 Å
• α: 102.873 ± 0.003°
• β: 106.083 ± 0.003°
• γ: 95.548 ± 0.003°
• Cell volume: 1388.1 ± 0.4 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes