Information card for entry 7110092

Structure parameters

• Formula: C16 H14 Cl N3 O3 S
• Calculated formula: C16 H14 Cl N3 O3 S
• SMILES: S=C(NC(=O)c1ccccc1)NNC(=O)COc1ccc(Cl)cc1
• Title of publication: An electron-deficient metallocavitand with an unusual selectivity towards substituted benzene derivatives during co-crystallizations
• Authors of publication: Chang-Cang Huang; Jian-Jun Liu; Yong Chen; Mei-Jin Lin
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11512
• a: 18.163 ± 0.004 Å
• b: 7.2623 ± 0.0015 Å
• c: 13.383 ± 0.003 Å
• α: 90°
• β: 110.81 ± 0.03°
• γ: 90°
• Cell volume: 1650.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0664
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No