Information card for entry 4510493

Structure parameters

• Formula: C40 H54 Cl4 Cu2 N14 O8
• Calculated formula: C40 H54 Cl4 Cu2 N14 O8
• SMILES: [n]12[Cu]3([O]=C(c4cccc(c4)C(=O)Nc4[n]([nH]c(c4)C)[Cu]4([n]5c(cc(C)[nH]5)NC(c5cccc(c5)C(=O)Nc5[n]3[nH]c(c5)C)=[O]4)(Cl)Cl)Nc1cc(C)[nH]2)(Cl)Cl.CO.O=CN(C)C.CN(C)C=O.CO
• Title of publication: Pyrazole-Based Metallogels Showing an Unprecedented Colorimetric Ammonia Gas Sensing through Gel-to-Gel Transformation with a Rare Event of Time-Dependent Morphology Transformation
• Authors of publication: Bhattacharya, Sudeshna; Sengupta, Satirtha; Bala, Sukhen; Goswami, Arijit; Ganguly, Sumi; Mondal, Raju
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2366
• a: 7.845 ± 0.0009 Å
• b: 12.8786 ± 0.0015 Å
• c: 13.0629 ± 0.0016 Å
• α: 64.44 ± 0.003°
• β: 88.745 ± 0.004°
• γ: 81.227 ± 0.004°
• Cell volume: 1175.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0639
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No