Information card for entry 7054304

Structure parameters

• Formula: C14 H20 Cl2 Cu2 N4 S4
• Calculated formula: C14 H20 Cl2 Cu2 N4 S4
• SMILES: [Cu]12([S]=C(SC)n3[n]1c(cc3C)C)[S]=C(SC)n1[n]2c(cc1C)C.[Cu](Cl)[Cl-]
• Title of publication: Precursor-driven selective synthesis of hexagonal chalcocite (Cu2S) nanocrystals: structural, optical, electrical and photocatalytic properties
• Authors of publication: Mondal, Gopinath; Bera, Pradip; Santra, Ananyakumari; Jana, Sumanta; Mandal, Tarak Nath; Mondal, Anup; Seok, Sang Il; Bera, Pulakesh
• Journal of publication: New J. Chem.
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 10
• Pages of publication: 4774
• a: 10.5271 ± 0.0009 Å
• b: 10.7784 ± 0.0009 Å
• c: 10.9396 ± 0.0009 Å
• α: 68.855 ± 0.004°
• β: 65.795 ± 0.004°
• γ: 78.787 ± 0.005°
• Cell volume: 1054.33 ± 0.16 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No