Information card for entry 7057656

Structure parameters

• Formula: C40 H40 Cl2 Cu2 Hg N6 Na2 O8 S2
• Calculated formula: C40 H40 Cl2 Cu2 Hg N6 Na2 O8 S2
• SMILES: C(#N)S[Hg](Cl)(Cl)SC#N.c12c3cccc1C=[N]1CCC[N]4[Cu]51[O]2[Na]1([O]5c2c(cccc2C=4)[O]1C)[O]3C.c12c3cccc1C=[N]1[Cu]45[N](=Cc6cccc7c6[O]5[Na]([O]24)([O]7C)[O]3C)CCC1
• Title of publication: Unprecedented photosensitivity of heterotrimetallic copper(ii)/sodium/mercury(ii) coordination polymer based thin film semiconductor device
• Authors of publication: Roy, Sourav; Halder, Soumi; Drew, Michael G. B.; Ray, Partha Pratim; Chattopadhyay, Shouvik
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 18
• Pages of publication: 15295
• a: 12.6601 ± 0.0015 Å
• b: 16.2779 ± 0.0014 Å
• c: 22.668 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4671.4 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 29
• Hermann-Mauguin space group symbol: P c 21 b
• Hall space group symbol: P -2bc -2c
• Residual factor for all reflections: 0.1794
• Residual factor for significantly intense reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.194
• Weighted residual factors for all reflections included in the refinement: 0.2351
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No