Information card for entry 7200921

Structure parameters

• Formula: C23 H31 N O2
• Calculated formula: C23 H31 N O2
• SMILES: O1C(CC(c2ccccc12)(c1ccc(O)cc1)C)(C)C.N1CCCCC1
• Title of publication: Breaking the trigonal host packing motif of Dianin's compound
• Authors of publication: Jacobs, Tia; Lloyd, Gareth O.; Bredenkamp, Martin W.; Barbour, Leonard J.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 1545
• a: 15.436 ± 0.0018 Å
• b: 12.9411 ± 0.0015 Å
• c: 10.3343 ± 0.0012 Å
• α: 90°
• β: 100.8 ± 0.002°
• γ: 90°
• Cell volume: 2027.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No