Information card for entry 2210447

Structure parameters

• Chemical name: Diisothiocyanate[3,6,14,17-tetraoxa-23,24-diazatricyclo[17.3.1.1^8.12^] tetracosa-1(23),8,10,12(24),19,21-hexaene]cadmium(II)
• Formula: C20 H22 Cd N4 O4 S2
• Calculated formula: C20 H22 Cd N4 O4 S2
• SMILES: [Cd]12345([n]6c7C[O]5CC[O]4Cc4[n]1c(C[O]3CC[O]2Cc6ccc7)ccc4)(N=C=S)N=C=S
• Title of publication: Diisothiocyanato[3,6,14,17-tetraoxa-23,24-diazatricyclo[17.3.1.1^8.12^]tetracosa-1(23),8,10,12(24),19,21-hexaene]cadmium(II)
• Authors of publication: Cheng-Juan Li; Hui Wang; Jian-Min Dou; Da-Cheng Li; Da-Qi Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: m2136 - m2137
• a: 16.178 ± 0.003 Å
• b: 8.9156 ± 0.0017 Å
• c: 31.928 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4605.2 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes