Information card for entry 7017018

Structure parameters

• Formula: C76 H108 N4 Zn
• Calculated formula: C76 H108 N4 Zn
• Title of publication: Complexes of aryl-substituted porphyrins and naphthalenediimide (NDI): investigations by synchrotron X-ray diffraction and NMR spectroscopy.
• Authors of publication: Tong, Lok H.; Pengo, Paolo; Clegg, William; Lowe, John P.; Raithby, Paul R.; Sanders, Jeremy K. M.; Pascu, Sofia I.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 41
• Pages of publication: 10833 - 10842
• a: 13.9065 ± 0.0011 Å
• b: 16.3006 ± 0.0013 Å
• c: 17.908 ± 0.002 Å
• α: 105.98 ± 0.002°
• β: 94.52 ± 0.002°
• γ: 115.136 ± 0.001°
• Cell volume: 3442.5 ± 0.5 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1351
• Residual factor for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections: 0.131
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1307
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No