Information card for entry 7202846

Structure parameters

• Formula: C150 H252 O6
• Calculated formula: C150 H252 O6
• SMILES: O(c1c2Cc3c(OCCCCCCCCCCCCCCCCCC)c(Cc4c(OCCCCCCCCCCCCCCCCCC)c(Cc5c(OCCCCCCCCCCCCCCCCCC)c(Cc6c(OCCCCCCCCCCCCCCCCCC)c(Cc7c(OCCCCCCCCCCCCCCCCCC)c(Cc1ccc2)ccc7)ccc6)ccc5)ccc4)ccc3)CCCCCCCCCCCCCCCCCC
• Title of publication: Variable temperature Hirshfeld surface analysis of interdigitated calix[6]arene bearing O-alkyl C18 linear chains
• Authors of publication: Clark, Thomas E.; Makha, Mohamed; McKinnon, Joshua J.; Sobolev, Alexandre N.; Spackman, Mark A.; Raston, Colin L.
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 566
• a: 12.148 ± 0.001 Å
• b: 12.386 ± 0.002 Å
• c: 22.901 ± 0.004 Å
• α: 87.67 ± 0.01°
• β: 87.14 ± 0.01°
• γ: 83.88 ± 0.01°
• Cell volume: 3419.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2866
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 0.82
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No