Information card for entry 7110784

Structure parameters

• Formula: C33 H36 Cl2 O4 S6
• Calculated formula: C33 H36 Cl2 O4 S6
• SMILES: S1C(SC2=C1SCCOCCOCCOCCOCCS2)=C1c2ccccc2C(c2ccccc12)=C1SC(=C(S1)C)C.ClCCl
• Title of publication: Crown-annelated 9,10-bis(1,3-dithiol-2-ylidene)-9,10-dihydroanthracene derivatives: a new efficient transducer in the electrochemical and spectroscopic monitoring of metal complexation
• Authors of publication: Bryce, Martin R.; Batsanov, Andrei S.; Finn, Terry; Hansen, Thomas K.; Howard, Judith A. K.; Kamenjicki, Marta; Lednev, Igor K.; Asher, Sanford A.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 4
• Pages of publication: 295
• a: 11.891 ± 0.002 Å
• b: 12.546 ± 0.001 Å
• c: 12.691 ± 0.002 Å
• α: 104.928 ± 0.004°
• β: 97.021 ± 0.005°
• γ: 106.602 ± 0.004°
• Cell volume: 1713.5 ± 0.4 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: 0.0476
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.0737
• Goodness-of-fit parameter for all reflections: 1.176
• Goodness-of-fit parameter for significantly intense reflections: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No