Information card for entry 1540549

Structure parameters

• Formula: C202 H191 Cl12 N41 O70 Zn9
• Calculated formula: C202 H179 Cl12 N41 O70 Zn9
• SMILES: [Zn]1234[OH][Zn]56[OH][Zn]789[N](c%10ccc(OC)cc%10)=Cc%10[n]7cc(cc%10)c7c[n]%10[Zn]%11%12%13[OH][Zn]%14%15[OH][Zn]%16%17%18[n]%19cc(c%20ccc([n]2c%20)C=[N]1c1ccc(OC)cc1)ccc%19c1[n]%18cc(cc1)c1c[n]2[Zn]%18([OH][Zn]%19([OH][Zn]%20%21([n]%22cc(c%23ccc([n]%11c%23)c%10cc7)ccc%22C=[N]%20c7ccc(OC)cc7)[n]7cc(c%10ccc([n]%13c%10)c%10[n]%12cc(c%11ccc([n]9c%11)C=[N]8c8ccc(OC)cc8)cc%10)ccc7C=[N]%21c7ccc(OC)cc7)[n]7cc(c8ccc([n]%15c8)c8[n]%14cc(c9ccc([n]6c9)C=[N]5c5ccc(OC)cc5)cc8)ccc7C=[N]%19c5ccc(OC)cc5)([N](=Cc2cc1)c1ccc(OC)cc1)[n]1cc(c2ccc([n]%17c2)c2[n]%16cc(c5ccc([n]4c5)C=[N]3c3ccc(OC)cc3)cc2)ccc1C=[N]%18c1ccc(OC)cc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC
• Title of publication: Dual stimuli-induced formation of a μ-hydroxido bridged [Zn9L5(μ-OH)6]12+half-pipe
• Authors of publication: Wood, Christopher; Ronson, Tanya; McConnell, Anna; Roberts, Derrick A.; Nitschke, Jonathan
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• a: 19.431 ± 0.004 Å
• b: 22.435 ± 0.005 Å
• c: 28.802 ± 0.006 Å
• α: 81.86 ± 0.03°
• β: 81.6 ± 0.03°
• γ: 75.35 ± 0.03°
• Cell volume: 11945 ± 5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1271
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1885
• Weighted residual factors for all reflections included in the refinement: 0.2252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No