Information card for entry 2228018

Structure parameters

• Chemical name: 2,2'-(Disulfanediyl)dibenzoic acid‒2,9-dimethylphenanthroline‒tetrahydrofuran (1/2/1)
• Formula: C46 H42 N4 O5 S2
• Calculated formula: C46 H42 N4 O5 S2
• SMILES: S(Sc1c(cccc1)C(=O)O)c1c(cccc1)C(=O)O.n1c(ccc2ccc3ccc(nc3c12)C)C.n1c(ccc2ccc3ccc(nc3c12)C)C.O1CCCC1
• Title of publication: 2,2'-(Disulfanediyl)dibenzoic acid‒2,9-dimethylphenanthroline‒tetrahydrofuran (1/2/1)
• Authors of publication: Arman, Hadi D.; Kaulgud, Trupta; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2602
• a: 14.011 ± 0.004 Å
• b: 8.516 ± 0.003 Å
• c: 17.403 ± 0.005 Å
• α: 90°
• β: 109.637 ± 0.006°
• γ: 90°
• Cell volume: 1955.7 ± 1.1 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes