Information card for entry 7031243

Structure parameters

• Formula: C28 H32 N4 O Zn
• Calculated formula: C28 H32 N4 O Zn
• SMILES: c12=Cc3ccc4C(c5ccc6C=c7ccc8C(c(cc1)[n]2[Zn]([n]78)(n56)(n34)[OH2])(CC)CC)(CC)CC
• Title of publication: Exploring anagostic interactions in 5,15-porphodimethene metal complexes.
• Authors of publication: Derry Holaday, M. G.; Tarafdar, Gourav; Kumar, Arun; Reddy, M. L. P.; Srinivasan, A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 21
• Pages of publication: 7699 - 7703
• a: 11.925 ± 0.005 Å
• b: 13.851 ± 0.005 Å
• c: 15.547 ± 0.005 Å
• α: 90 ± 0.005°
• β: 103.945 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2492.3 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No