Information card for entry 4132475

Structure parameters

• Formula: C64 H48 Cl2 Cu N9 Zn
• Calculated formula: C64 H48 Cl2 Cu N9 Zn
• SMILES: [Zn]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1)[N]#C[Cu]12[n]3ccccc3C[N]1(Cc1[n]2cccc1)Cc1ncccc1.ClCCl
• Title of publication: Cyanide Docking and Linkage Isomerism in Models for the Artificial [FeFe]-Hydrogenase Maturation Process.
• Authors of publication: Sil, Debangsu; Martinez, Zachary; Ding, Shengda; Bhuvanesh, Nattamai; Darensbourg, Donald J.; Hall, Michael B.; Darensbourg, Marcetta Y.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 31
• Pages of publication: 9904 - 9911
• a: 14.1151 ± 0.0006 Å
• b: 18.5419 ± 0.0008 Å
• c: 19.9898 ± 0.0008 Å
• α: 90°
• β: 90.583 ± 0.002°
• γ: 90°
• Cell volume: 5231.5 ± 0.4 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No