Information card for entry 4309716

Structure parameters

• Common name: Magnesium porphyrinogen(delta)
• Formula: C31 H37 Cl2 Mg N5
• Calculated formula: C31 H37 Cl2 Mg N5
• SMILES: [Mg]123([N]4C56C(C75[N]3=C(C(c3n1c(C(c1n2c(C(C=4C=C6)(C)C)cc1)(C)C)cc3)(C)C)C=C7)(C)C)[N]#CC.ClCCl
• Title of publication: Structural Tuning of Ligand-Based Two-Electron Intervalence Charge Transfer
• Authors of publication: Julien Bachmann; Daniel G. Nocera
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 6930 - 6932
• a: 10.4274 ± 0.0007 Å
• b: 10.6231 ± 0.0007 Å
• c: 14.3549 ± 0.001 Å
• α: 81.971 ± 0.001°
• β: 85.073 ± 0.001°
• γ: 73.501 ± 0.001°
• Cell volume: 1507.9 ± 0.18 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: 0.1104
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.2691
• Weighted residual factors for all reflections included in the refinement: 0.2888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No