Information card for entry 7017011

Structure parameters

• Formula: C147 H187 Cl3 N10 O4
• Calculated formula: C147 H187 Cl3 N10 O4
• 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: 13.465 ± 0.002 Å
• b: 16.552 ± 0.003 Å
• c: 16.697 ± 0.003 Å
• α: 112.645 ± 0.002°
• β: 95.228 ± 0.002°
• γ: 103.286 ± 0.002°
• Cell volume: 3275 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1697
• Residual factor for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections: 0.1448
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1925
• Diffraction radiation wavelength: 0.6709 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No