Information card for entry 7128627

Structure parameters

• Common name: compound1
• Formula: C21 H14 N O P
• Calculated formula: C21 H14 N O P
• SMILES: [P@@]1(=O)(c2cccc3cccc(c23)c2c1nccc2)c1ccccc1
• Title of publication: Controlling the molecular arrangement of racemates through weak interactions: the synergy between π-interactions and halogen bonds.
• Authors of publication: Romero-Nieto, Carlos; de Cózar, A; Regulska, Elzbieta; Mullenix, John B.; Rominger, Frank; Hindenberg, Philip
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 60
• Pages of publication: 7366 - 7369
• a: 7.4617 ± 0.0007 Å
• b: 9.0098 ± 0.0008 Å
• c: 23.284 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1565.3 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1325
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No