Information card for entry 2014771

Structure parameters

• Chemical name: 8,15,28,35- tetraazaheptacyclo[35.3.1.1^2,6^.1^17,21^.1^22,26^.0^9,14^.O^29,34^]tetraconta- 37,38,39,40-tetrol dimethyl sulfoxide tetrasolvate
• Formula: C48 H52 N4 O8 S4
• Calculated formula: C48 H52 N4 O8 S4
• SMILES: Oc1c2cccc1c1cccc(c1O)/C=N/c1ccccc1/N=C/c1c(c(c3c(c(/C=N/c4c(/N=C/2)cccc4)ccc3)O)ccc1)O.CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C
• Title of publication: <i>N</i>,<i>N</i>:<i>N</i>',<i>N</i>'-Bis(2,2'-dihydroxybiphenyl-3,3'-dimethylidene)benzene-1,2-diamine dimethyl sulfoxide tetrasolvate
• Authors of publication: Plitt, Patrick; Rominger, Frank; Krämer, Roland
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o396 - o397
• a: 10.4876 ± 0.0006 Å
• b: 11.2572 ± 0.0007 Å
• c: 12.4998 ± 0.0008 Å
• α: 99.603 ± 0.001°
• β: 110.874 ± 0.002°
• γ: 112.7 ± 0.002°
• Cell volume: 1190.15 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1137
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes