Information card for entry 7105705

Structure parameters

• Formula: C12 H16 N6 Zn
• Calculated formula: C12 H16 N6 Zn
• SMILES: C1(=C(C(C)=[NH][Zn]2(N1)NC(=C(C#N)C(C)=[NH]2)C)C#N)C
• 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: 7.6932 ± 0.0005 Å
• b: 16.021 ± 0.0011 Å
• c: 22.1017 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2724.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.8457 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No