Information card for entry 4347412

Structure parameters

• Formula: C35.29 H40.71 Cl N3.29 Na O12.8 S
• Calculated formula: C35.287 H40.713 Cl N3.287 Na O12.803 S
• SMILES: c1(NC(=S)Nc2ccc3c(C(=O)c4ccccc4C3=O)c2)ccc(cc1)C(=O)N1CC[O]2CC[O]3CC[O]4CC[O]5CC[O](CC1)[Na]2345([OH]C)OCl(=O)(=O)=O.O
• Title of publication: Dual Sensing by Simple Heteroditopic Salt Receptors Containing an Anthraquinone Unit.
• Authors of publication: Karbarz, Marcin; Romański, Jan
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 3616 - 3623
• a: 8.5544 ± 0.0005 Å
• b: 15.286 ± 0.0008 Å
• c: 28.4211 ± 0.0015 Å
• α: 90°
• β: 91.532 ± 0.002°
• γ: 90°
• Cell volume: 3715.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0649
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No