Information card for entry 7020030

Structure parameters

• Formula: C110 H101 N17 O14 S4 Zn5
• Calculated formula: C110 H101 N17 O14 S4 Zn5
• SMILES: c12ccccc1C=[N]1c3ccccc3N(S(=O)(=O)c3cccc4c(cccc34)N(C)C)[Zn]341[O]2[Zn]12[O]5c6ccccc6C=[N]6c7ccccc7N(S(=O)(=O)c7cccc8c(cccc78)N(C)C)[Zn]756[O]6c5ccccc5C=[N]5c8ccccc8N8S(c9cccc%10c(cccc9%10)N(C)C)(=O)=[O][Zn]9%10([N](=Cc%11c(cccc%11)[O]3%10)c3ccccc3N9S(c3cccc9c(cccc39)N(C)C)(=O)=[O][Zn]658[OH]27)[OH]41.CC#N.CC#N.CC#N.CC#N.CC#N
• Title of publication: Versatile coordination behaviour of an asymmetric half-salen ligand bearing a dansyl fluorophore.
• Authors of publication: Romero, María J; Pedrido, Rosa; González-Noya, Ana M; Maneiro, Marcelino; Fernández-García, M Isabel; Zaragoza, Guillermo; Bermejo, Manuel R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 35
• Pages of publication: 10832 - 10844
• a: 19.4209 ± 0.0005 Å
• b: 22.3669 ± 0.0005 Å
• c: 23.7524 ± 0.0006 Å
• α: 90°
• β: 94.373 ± 0.001°
• γ: 90°
• Cell volume: 10287.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No