Information card for entry 7019569

Structure parameters

• Formula: C41 H36 Cd N4 S2
• Calculated formula: C41 H36 Cd N4 S2
• SMILES: [Cd]12(S)(S)[n]3c(c4[n]2cccc4)cc(c2ccc(/C=C/c4cc5c6c(n(CCCCCC)c5cc4)cccc6)cc2)cc3c2[n]1cccc2
• Title of publication: Photophysical properties of spherical aggregations of CdS nanocrystals capped with a chromophoric surface agent.
• Authors of publication: Zhang, Qiong; Gao, Yuanhao; Zhang, Shengyi; Wu, Jieying; Zhou, Hongping; Yang, Jiaxiang; Tao, Xutang; Tian, Yupeng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 23
• Pages of publication: 7067 - 7072
• a: 19.958 ± 0.005 Å
• b: 10.403 ± 0.005 Å
• c: 17.406 ± 0.005 Å
• α: 90 ± 0.005°
• β: 107.496 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3447 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No