Information card for entry 7105703

Structure parameters

• Formula: C47 H31 F20 N7 O Zn4
• Calculated formula: C47 H31 F20 N7 O Zn4
• SMILES: [Zn]12([OH]3[Zn]4([NH]([Zn]5([NH]([Zn]3([N]([NH]25)(c2ccccc2)C)c2c(F)c(F)c(F)c(F)c2F)[N]4(c2ccccc2)C)c2c(F)c(F)c(F)c(F)c2F)[N]1(c1ccccc1)C)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.N#CC
• Title of publication: Enhancement of H2 uptake via fluorination but not lithiation for Zn4N8 and Zn4N6O type clusters.
• Authors of publication: Carl Redshaw; Surajit Jana; Congxiao Shang; Mark Elsegood; Xuesong Lu; Zhengxiao Guo
• Journal of publication: Chem.Commun.
• Year of publication: 2010
• Journal volume: 46
• Pages of publication: 9055
• a: 10.6416 ± 0.0019 Å
• b: 13.399 ± 0.002 Å
• c: 34.942 ± 0.006 Å
• α: 90°
• β: 95.088 ± 0.002°
• γ: 90°
• Cell volume: 4962.6 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1335
• Residual factor for significantly intense reflections: 0.1067
• Weighted residual factors for significantly intense reflections: 0.2492
• Weighted residual factors for all reflections included in the refinement: 0.2629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.671 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No