Information card for entry 4506035

Structure parameters

• Formula: C33 H33 Cl2 N7 O9
• Calculated formula: C33 H33 Cl2 N7 O9
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=CN(C)C.c1[nH]c2ccccc2[n+]1Cc1cc(Cn2c[nH+]c3ccccc23)cc(c1)Cn1c2ccccc2nc1
• Title of publication: Anion-Assisted Formation of Discrete Homodimeric and Heterotetrameric Assemblies by Benzene Based Protonated Heteroaryl Receptors
• Authors of publication: Arunachalam, M.; Chakraborty, Sourav; Marivel, S.; Ghosh, Pradyut
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 2097
• a: 9.4032 ± 0.0014 Å
• b: 22.782 ± 0.003 Å
• c: 16.298 ± 0.003 Å
• α: 90°
• β: 103.4 ± 0.003°
• γ: 90°
• Cell volume: 3396.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No