Information card for entry 4515122

Structure parameters

• Formula: C37 H29 Mg N9 O2
• Calculated formula: C37 H29 Mg N9 O2
• SMILES: [Mg]123([OH2])[n]4c5N=c6n3c(=Nc3[n]2c(=Nc2n1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61.O1CCN(CC1)C
• Title of publication: Water-Involved Hydrogen Bonds in Dimeric Supramolecular Structures of Magnesium and Zinc Phthalocyaninato Complexes.
• Authors of publication: Janczak, Jan
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 3673 - 3683
• a: 9.705 ± 0.001 Å
• b: 13.171 ± 0.002 Å
• c: 13.993 ± 0.002 Å
• α: 70.842 ± 0.011°
• β: 77.032 ± 0.012°
• γ: 70.551 ± 0.014°
• Cell volume: 1579.8 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1026
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No