Information card for entry 4112295

Structure parameters

• Common name: L(delta)Zn(NCCH3).CH2Cl2
• Formula: C31 H37 Cl2 N5 Zn
• Calculated formula: C31 H37 Cl2 N5 Zn
• SMILES: [Zn]123(n4c5C(C6=[N]3C3(C(C73C=CC(=[N]27)C(c2n1c(C(c4cc5)(C)C)cc2)(C)C)(C)C)C=C6)(C)C)[N]#CC.ClCCl
• Title of publication: Multielectron Chemistry of Zinc Porphyrinogen: A Ligand-Based Platform for Two-Electron Mixed Valency
• Authors of publication: Julien Bachmann; Daniel G. Nocera
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 2829 - 2837
• a: 10.385 ± 0.0008 Å
• b: 10.6155 ± 0.0009 Å
• c: 14.4068 ± 0.0012 Å
• α: 81.854 ± 0.001°
• β: 85.35 ± 0.001°
• γ: 73.086 ± 0.002°
• Cell volume: 1502.9 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No