Information card for entry 7109228

Structure parameters

• Common name: HpH~4~Zn(OH~2~).(OTf)~2~
• Chemical name: rac-aquatetrahydro-hemiporphyrazinezinc(II) ditriflate
• Formula: C28 H22 F6 N8 O7 S2 Zn
• Calculated formula: C28 H22 F6 N8 O7 S2 Zn
• SMILES: [C@@H]12c3c(C4=[N]1[Zn]15([n]6c(N4)cccc6N[C@@H]4c6c(C(=[N]14)Nc1[n]5c(N2)ccc1)cccc6)[OH2])cccc3.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].[C@H]12c3c(C4=[N]1[Zn]15([n]6c(N4)cccc6N[C@H]4c6c(C(=[N]14)Nc1[n]5c(N2)ccc1)cccc6)[OH2])cccc3.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Synthesis and structure of a hydrogenated zinc hemiporphyrazine
• Authors of publication: Sabrina M. Huber; Guillaume Mata; Anthony Linden; Nathan W. Luedtke
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4280
• a: 20.9506 ± 0.0003 Å
• b: 10.16731 ± 0.00013 Å
• c: 16.0497 ± 0.0002 Å
• α: 90°
• β: 107.343 ± 0.0013°
• γ: 90°
• Cell volume: 3263.34 ± 0.08 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No