Information card for entry 7241549

Structure parameters

• Formula: C28 H22 N2 S2
• Calculated formula: C28 H22 N2 S2
• SMILES: S=C1N(c2c(C(=S)N(c3c1cccc3)Cc1ccccc1)cccc2)Cc1ccccc1
• Title of publication: Copper(i) halide cluster-based coordination polymers modulated by chiral ditopic dithiodianthranilide ligands: synthesis, crystal structure and photoluminescence
• Authors of publication: Chojnacki, Jarosław; Mońka, Michał; Serdiuk, Illia E.; Bojarski, Piotr; Połoński, Tadeusz; Olszewska, Teresa
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 2
• Pages of publication: 299 - 307
• a: 9.372 ± 0.0003 Å
• b: 14.5073 ± 0.0009 Å
• c: 16.6745 ± 0.0007 Å
• α: 90°
• β: 98.533 ± 0.003°
• γ: 90°
• Cell volume: 2242.01 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• 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: 0.0666
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No