Information card for entry 7004632

Structure parameters

• Formula: C34 H47 N5 O Zr
• Calculated formula: C34 H47 N5 O Zr
• SMILES: [Zr]1234567(n8c9C(c%10n3c(C([C]37=[CH]6[CH]5=[C]4(N23)C(c2n1c(C(c8cc9)(C)C)cc2)(C)C)(C)C)cc%10)(C)C)([NH](C)C)[O]1CCCC1
• 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: 19.8193 ± 0.0011 Å
• b: 17.7496 ± 0.001 Å
• c: 18.6897 ± 0.0011 Å
• α: 90°
• β: 109.906 ± 0.001°
• γ: 90°
• Cell volume: 6181.9 ± 0.6 ų
• Cell temperature: 293 ± 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: 0.0411
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No