Information card for entry 4506033

Structure parameters

• Formula: C30 H29 N9 O10
• Calculated formula: C30 H27 N9 O10
• SMILES: O=N(=O)[O-].O=N(=O)[O-].O.O=N(=O)[O-].c12ccccc1[nH]c[n+]2Cc1cc(Cn2c[nH+]c3ccccc23)cc(c1)Cn1c[nH+]c2ccccc12
• 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: 9.4606 ± 0.0007 Å
• b: 10.5273 ± 0.0008 Å
• c: 17.5009 ± 0.0012 Å
• α: 79.28 ± 0.002°
• β: 76.871 ± 0.002°
• γ: 63.893 ± 0.002°
• Cell volume: 1516.85 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No