Information card for entry 7203271

Structure parameters

• Formula: C58 H60 B10 O4
• Calculated formula: C58 H60 B10 O4
• SMILES: Oc1c2cc(cc1Cc1c(O)c(Cc3c(O)c(Cc4c(O)c(C2)cc(c4)Cc2ccccc2)cc(c3)Cc2ccccc2)cc(c1)Cc1ccccc1)Cc1ccccc1.[CH]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671
• Title of publication: Endo- versus?exo-cavity interplay of p-benzylcalix[4]arene with spheroidal molecules
• Authors of publication: Makha, Mohamed; Raston, Colin L.; Sobolev, Alexandre N.; Barbour, Leonard J.; Turner, Peter
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 306
• a: 21.2568 ± 0.0004 Å
• b: 10.0977 ± 0.0003 Å
• c: 26.6014 ± 0.0009 Å
• α: 90°
• β: 113.269 ± 0.001°
• γ: 90°
• Cell volume: 5245.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.3208
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No