Information card for entry 7053388

Structure parameters

• Formula: C40 H38 Cl2 N2 O10 S2
• Calculated formula: C40 H38 Cl2 N2 O10 S2
• SMILES: c1c(C(=O)[O-])c(cc(C(=O)[O-])c1C(=O)O)C(=O)O.c1(cc[nH+]cc1)C1C(c2ccc(cc2)Cl)C(c2cc[nH+]cc2)C1c1ccc(cc1)Cl.O=S(C)C.O=S(C)C
• Title of publication: Solid-state synthesis of head-to-tail photodimers from supramolecular assemblies directed by charge-assisted hydrogen bonds
• Authors of publication: Linares, Maholy; Briceño, Alexander
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 4
• Pages of publication: 587
• a: 10.786 ± 0.005 Å
• b: 9.682 ± 0.004 Å
• c: 19.379 ± 0.008 Å
• α: 90°
• β: 97.802 ± 0.009°
• γ: 90°
• Cell volume: 2005 ± 1.5 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: 0.0877
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No