Information card for entry 7214784

Structure parameters

• Formula: C67 H67 Br4 Cl9 N4 O8
• Calculated formula: C67 H67 Br4 Cl9 N4 O8
• SMILES: c12cc(c(cc1OC)OCc1cccc(n1)Br)[C@@H](c1cc(c(cc1OC)OCc1cccc(n1)Br)[C@@H](c1cc(c(cc1OC)OCc1cccc(n1)Br)[C@@H](c1cc(c(cc1OC)OCc1cccc(n1)Br)[C@@H]2CC)CC)CC)CC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.c12cc(c(cc1OC)OCc1cccc(n1)Br)[C@H](c1cc(c(cc1OC)OCc1cccc(n1)Br)[C@H](c1cc(c(cc1OC)OCc1cccc(n1)Br)[C@H](c1cc(c(cc1OC)OCc1cccc(n1)Br)[C@H]2CC)CC)CC)CC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: The effect of halogen bonding on the packing of bromine-substituted pyridine and benzyl functionalized resorcinarene tetrapodands in the solid state
• Authors of publication: Tero, Tiia-Riikka; Salorinne, Kirsi; Nissinen, Maija
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 7360
• a: 14.329 ± 0.0003 Å
• b: 16.2799 ± 0.0004 Å
• c: 17.1585 ± 0.0005 Å
• α: 73.013 ± 0.001°
• β: 68.37 ± 0.001°
• γ: 87.773 ± 0.001°
• Cell volume: 3547.78 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No