Information card for entry 7015551

Structure parameters

• Formula: C44 H40 F24 N8 O P4 Ru
• Calculated formula: C44 H38 F24 N8 O P4 Ru
• Title of publication: Water-soluble alkylated bis{4'-(4-pyridyl)-2,2':6',2''-terpyridine}ruthenium(ii) complexes for use as photosensitizers in water oxidation: a complementary experimental and TD-DFT investigation.
• Authors of publication: Constable, Edwin C.; Devereux, Michael; Dunphy, Emma L.; Housecroft, Catherine E.; Rudd, Jennifer A.; Zampese, Jennifer A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 20
• Pages of publication: 5505 - 5515
• a: 18.322 ± 0.004 Å
• b: 8.8509 ± 0.0018 Å
• c: 31.688 ± 0.006 Å
• α: 90°
• β: 95.16 ± 0.03°
• γ: 90°
• Cell volume: 5117.9 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0935
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No