Information card for entry 7218914

Structure parameters

• Formula: C36 H28 Cl2 N2 O
• Calculated formula: C36 H28 Cl2 N2 O
• SMILES: Clc1cc2c(c3c(nc2cc1)C[C@@H]1c2c(c4cc(Cl)ccc4nc2C[C@H]3C1)c1ccccc1)c1ccccc1.CO.Clc1cc2c(c3c(nc2cc1)C[C@H]1c2c(c4cc(Cl)ccc4nc2C[C@@H]3C1)c1ccccc1)c1ccccc1.CO
• Title of publication: Different solvents yield alternative crystal forms through aromatic, halogen bonding and hydrogen bonding competition
• Authors of publication: Alshahateet, Solhe F.; Bhadbhade, Mohan M.; Bishop, Roger; Scudder, Marcia L.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 4
• Pages of publication: 877
• a: 10.3943 ± 0.0005 Å
• b: 17.4818 ± 0.001 Å
• c: 15.6814 ± 0.0008 Å
• α: 90°
• β: 97.686 ± 0.001°
• γ: 90°
• Cell volume: 2823.9 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0756
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No