Information card for entry 7022377

Structure parameters

• Formula: C20 H20 Cl2 N6 O2 Zn
• Calculated formula: C20 H20 Cl2 N6 O2 Zn
• SMILES: [Zn]123(Cl)[n]4ccccc4Nc4[n]1c(ccc4)c1[n]2c(Nc2[n]3cccc2)ccc1.[Cl-].O.O
• Title of publication: Zinc coordination to the bapbpy ligand in homogeneous solutions and at liposomes: zinc detection via fluorescence enhancement.
• Authors of publication: Molenbroek, Elwin; Straathof, Natan; Dück, Sebastian; Rashid, Zahid; van Lenthe, Joop H.; Lutz, Martin; Gandubert, Aurore; Klein Gebbink, Robertus J. M.; De Cola, Luisa; Bonnet, Sylvestre
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 8
• Pages of publication: 2973 - 2984
• a: 7.5685 ± 0.0014 Å
• b: 12.324 ± 0.0015 Å
• c: 12.9455 ± 0.0019 Å
• α: 114.478 ± 0.008°
• β: 96.294 ± 0.008°
• γ: 98.286 ± 0.013°
• Cell volume: 1068.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0618
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No