Information card for entry 7204717

Structure parameters

• Formula: C62 H60 N2 O8
• Calculated formula: C62 H60 N2 O8
• SMILES: c1c2c(cc(c1C(C)c1cc(c(cc1O)O)C(c1cc(c(cc1O)O)C(c1cc(c(cc1O)O)C2C)C)C)O)O.c1(ccncc1)C#CC#Cc1ccncc1.c1(cccc(c1)C)C.c1(cccc(c1)C)C
• Title of publication: Novel layered structures of the crystals based on C-methylcalix[4]resorcinarene formed at high temperatureElectronic supplementary information (ESI) available: Structures of compounds 8, 9, 10 and 12 (4 figures). See http://www.rsc.org/suppdata/ce/b3/b307471d/
• Authors of publication: Nakamura, A.; Sato, T.; Kuroda, R.
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 56
• Pages of publication: 318
• a: 17.4271 ± 0.0011 Å
• b: 13.5493 ± 0.0008 Å
• c: 21.605 ± 0.0014 Å
• α: 90°
• β: 95.172 ± 0.002°
• γ: 90°
• Cell volume: 5080.7 ± 0.5 ų
• Cell temperature: 116 ± 2 K
• Ambient diffraction temperature: 116 ± 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: 0.1109
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 0.717
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No