Information card for entry 7004633

Structure parameters

• Formula: C56 H66 N8 O Zr2
• Calculated formula: C56 H66 N8 O Zr2
• SMILES: [Zr]1234567(O[Zr]89%10%11%12%13%14n%15c%16C([C]%17%14=[CH]%13[CH]%12=[C]%11(N%10%17)C(c%10n9c(C(C9=[N]8C(C(c%15cc%16)(C)C)C=C9)(C)C)cc%10)(C)C)(C)C)n8c9C([C]%107N3[C]4(C(c3n2c(C(C2=[N]1C(C(c8cc9)(C)C)C=C2)(C)C)cc3)(C)C)=[CH]5[CH]6=%10)(C)C
• Title of publication: Proton storage in the periphery of zirconium(iv) porphyrinogen
• Authors of publication: Bachmann, Julien; Teets, Thomas S.; Nocera, Daniel G.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 34
• Pages of publication: 4549
• a: 42.064 ± 0.002 Å
• b: 12.5032 ± 0.0006 Å
• c: 19.0221 ± 0.0009 Å
• α: 90°
• β: 101.083 ± 0.001°
• γ: 90°
• Cell volume: 9817.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0377
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No