Information card for entry 7062395

Structure parameters

• Formula: C21 H14 N2 O
• Calculated formula: C21 H14 N2 O
• SMILES: O=C1Nc2c(c3c4c(ccc3N1)cccc4)c1ccccc1cc2
• Title of publication: Binaphthalene-based cyclic homochiral ureas and their structure-related properties
• Authors of publication: Holakovský, Roman; Just, David; Eigner, Václav; Jakubec, Martin; Cuřínová, Petra
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 18
• Pages of publication: 8515 - 8523
• a: 9.03801 ± 0.00013 Å
• b: 6.438 ± 0.00009 Å
• c: 13.5879 ± 0.00018 Å
• α: 90°
• β: 90.0399 ± 0.0012°
• γ: 90°
• Cell volume: 790.635 ± 0.019 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for all reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9855
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No