Information card for entry 7200602

Structure parameters

• Formula: C42 H32 Cd N18 O2 S2
• Calculated formula: C42 H32 Cd N18 O2 S2
• SMILES: c1nn2c[n]1[Cd]1(N=C=S)([n]3cnn(Cc4cc(ccc4)c4nnc(c5cc(C2)ccc5)o4)c3)([n]2cn(nc2)Cc2cccc(c3nnc(c4cc(Cn5c[n]1cn5)ccc4)o3)c2)N=C=S
• Title of publication: Bird-like spiro-metallacyclic complexes based on a bent oxadiazole bridging ligand
• Authors of publication: Zhao, Xia-Xia; Ma, Jian-Ping; Shen, Da-Zhong; Dong, Yu-Bin; Huang, Ru-Qi
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1281
• a: 8.184 ± 0.003 Å
• b: 12.132 ± 0.005 Å
• c: 12.476 ± 0.005 Å
• α: 111.198 ± 0.006°
• β: 93.7 ± 0.007°
• γ: 102.697 ± 0.007°
• Cell volume: 1112.5 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0779
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No