Information card for entry 7230263

Structure parameters

• Formula: C32 H22 S4
• Calculated formula: C32 H22 S4
• Title of publication: High-resolution X-ray diffraction determination of the electron density of 1-(8-PhSC10H6)SS(C10H6SPh-8′)-1′ with the QTAIM approach: evidence for S4 σ(4c‒6e) at the naphthalene peri-positions
• Authors of publication: Tsubomoto, Yutaka; Hayashi, Satoko; Nakanishi, Waro; Mapp, Lucy K.; Coles, Simon J.
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 18
• Pages of publication: 9651
• a: 10.4959 ± 0.0005 Å
• b: 23.8566 ± 0.0011 Å
• c: 10.3499 ± 0.0005 Å
• α: 90°
• β: 106.471 ± 0.005°
• γ: 90°
• Cell volume: 2485.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.02
• Residual factor for significantly intense reflections: 0.016
• Weighted residual factors for all reflections included in the refinement: 0.023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.381
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No