Information card for entry 4032316

Structure parameters

• Formula: C29 H30 N2 S
• Calculated formula: C29 H30 N2 S
• Title of publication: Structural and Spectral Properties of Photochromic Diarylethenes: Size Effect of the Ethene Bridge.
• Authors of publication: Lvov, Andrey G.; Kavun, Alexey M.; Kachala, Vadim V.; Nelyubina, Yulia V.; Metelitsa, Anatoly V.; Shirinian, Valerii Z.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 3
• Pages of publication: 1477 - 1486
• a: 8.6695 ± 0.0016 Å
• b: 10.986 ± 0.002 Å
• c: 13.159 ± 0.003 Å
• α: 81.424 ± 0.004°
• β: 76.719 ± 0.004°
• γ: 69.087 ± 0.004°
• Cell volume: 1136.3 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No