Information card for entry 7209077

Structure parameters

• Formula: C68 H84 N2 O2
• Calculated formula: C68 H84 N2 O2
• SMILES: c1c(cc2c(c3c(cc(cc3)C(C)(C)C)C2(O)c2ccccc2c2ccc(c3c(C4(c5cc(ccc5c5ccc(cc45)C(C)(C)C)C(C)(C)C)O)cccc3)cc2)c1)C(C)(C)C.CCNCC.CCNCC
• Title of publication: Crystalline inclusion compounds of new elongated bisfluorenol hosts with protic guest molecules
• Authors of publication: Klien, Henrik; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 586
• a: 10.6049 ± 0.0002 Å
• b: 11.0553 ± 0.0003 Å
• c: 13.1571 ± 0.0003 Å
• α: 106.016 ± 0.001°
• β: 95.625 ± 0.001°
• γ: 93.744 ± 0.001°
• Cell volume: 1468.64 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No