Information card for entry 4335531

Structure parameters

• Common name: Diacidzn
• Formula: C46 H44 Cl3 K N6 O9 Zn3
• Calculated formula: C46 H44 Cl3 K N6 O9 Zn3
• SMILES: C1(=O)C[N]2(c3ccccc3)Cc3cccc4CN(c5ccccc5)CC5=[O][Zn]6([O]=C7C[N]8(Cc9cccc%10C[N]%11(CC%12=[O][Zn]%132([n]34)[O]5[K]2([O]1%13)([O]%12[Zn]8%11([n]9%10)([O]72)Cl)([OH2])[Cl]6)c1ccccc1)c1ccccc1)Cl
• Title of publication: Increasing the Dynamic Range of Metal Ion Affinity Changes in Zn2+ Photocages Using Multiple Nitrobenzyl Groups
• Authors of publication: Celina Gwizdala; Prem N. Basa; John C. MacDonald; Shawn C. Burdette
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 8483 - 8494
• a: 22.191 ± 0.003 Å
• b: 16.576 ± 0.0019 Å
• c: 12.8734 ± 0.0016 Å
• α: 90°
• β: 94.59 ± 0.004°
• γ: 90°
• Cell volume: 4720.1 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0585
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.228
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No