Information card for entry 7232530

Structure parameters

• Formula: C29 H23 Cu N5 O2 P S
• Calculated formula: C29 H23 Cu N5 O2 P S
• Title of publication: Copper(i) complexes of functionalized sulfur-containing ligands: structural and theoretical insights into chalcogen bonding
• Authors of publication: Gholivand, Khodayar; Tizhoush, Samaneh K.; Kozakiewicz, Anna; Eskandari, Kiamars; Farshadfar, Kaveh
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 16
• Pages of publication: 2675
• a: 9.8073 ± 0.0007 Å
• b: 10.2949 ± 0.0007 Å
• c: 15.0299 ± 0.0008 Å
• α: 89.515 ± 0.005°
• β: 89.492 ± 0.005°
• γ: 66.462 ± 0.007°
• Cell volume: 1391.16 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1211
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No