Information card for entry 7220037

Structure parameters

• Formula: C41 H31 Cd N9 O14
• Calculated formula: C41 H31 Cd N9 O14
• SMILES: C1(=[O][Cd]23([n]4cccc5ccc6ccc[n]2c6c45)([n]2cccc4c2c2c(ccc[n]32)cc4)(O1)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)c1cc(cc(c1)N(=O)=O)N(=O)=O.CN(C)C=O.O
• Title of publication: Experimental observation and theoretical investigation of a novel Cd(ii) complex with π-hole interactions involving nitro groups
• Authors of publication: Roy, Subhadip; Bauza, Antonio; Frontera, Antonio; Banik, Rupak; Purkayastha, Atanu; Drew, Michael G. B.; Reddy, Benjaram M.; Sridhar, Balasubramanian; Das, Saroj Kr.; Das, Subrata
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 3912
• a: 12.913 ± 0.001 Å
• b: 13.7018 ± 0.001 Å
• c: 14.1084 ± 0.0011 Å
• α: 114.394 ± 0.001°
• β: 107.217 ± 0.001°
• γ: 98.206 ± 0.001°
• Cell volume: 2068.3 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No