Information card for entry 2207016

Structure parameters

• Chemical name: 5,11,17,23-Tetranitro-25,26,27,28-tetrapentyloxycalix[4]arene
• Formula: C48 H60 N4 O12
• Calculated formula: C48 H60 N4 O12
• SMILES: C1c2c(c(Cc3c(c(cc(c3)N(=O)=O)Cc3c(c(Cc4c(c1cc(c4)N(=O)=O)OCCCCC)cc(c3)N(=O)=O)OCCCCC)OCCCCC)cc(c2)N(=O)=O)OCCCCC
• Title of publication: 5,11,17,23-Tetranitro-25,26,27,28-tetrapentyloxycalix[4]arene
• Authors of publication: Vysotsky, Myroslav O.; Böhmer, Volker; Bru Roig, Miriam; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3526 - o3528
• a: 22.5587 ± 0.0011 Å
• b: 11.8751 ± 0.0004 Å
• c: 19.2336 ± 0.0011 Å
• α: 90°
• β: 112.057 ± 0.004°
• γ: 90°
• Cell volume: 4775.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.236
• Weighted residual factors for all reflections included in the refinement: 0.2472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes