Information card for entry 7015590

Structure parameters

• Formula: C12 H12 Cl4 N18 Zn5
• Calculated formula: C12 H12 Cl4 N18 Zn5
• SMILES: c1n2[n]3[Zn]4567n8[n]9cc[n]8[Zn]8([n]%10cc[n](n5%10)[Zn]([n]5ccn([n]75)[Zn]9([n]5cc[n](n45)[Zn]2(n2cc[n]8[n]62)Cl)Cl)([n]3c1)Cl)Cl
• Title of publication: Photophysical properties of Kuratowski-type coordination compounds [M(II)Zn(4)Cl(4)(Me(2)bta)(6)] (M(II) = Zn or Ru) featuring long-lived excited electronic states.
• Authors of publication: Liu, Ying-Ya; Grzywa, Maciej; Tonigold, Markus; Sastre, German; Schüttrigkeit, Tanja; Leeson, Nicholas S.; Volkmer, Dirk
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 22
• Pages of publication: 5926 - 5938
• a: 14.937 ± 0.003 Å
• b: 14.937 ± 0.003 Å
• c: 12.059 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2690.5 ± 1 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections included in the refinement: 0.0495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No