Information card for entry 7207186

Structure parameters

• Formula: C34 H22 O4 S2
• Calculated formula: C34 H22 O4 S2
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)C)Sc1ccc(c2ccc(SC3=C(C(=O)c4ccccc4C3=O)C)cc2)cc1
• Title of publication: Preparation of novel polymorphic pigment 3,3′-(4,4′-biphenyldiylbisthio)bis-2-methyl-1,4-naphthoquinone and its polymorphic properties
• Authors of publication: Kinuta, Takafumi; Sato, Tomohiro; Tajima, Nobuo; Matsubara, Yoshio; Miyazawa, Mitsuo; Imai, Yoshitane
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 1016
• a: 20.585 ± 0.006 Å
• b: 5.2382 ± 0.0016 Å
• c: 12.441 ± 0.004 Å
• α: 90°
• β: 90.471 ± 0.004°
• γ: 90°
• Cell volume: 1341.4 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0845
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.2044
• Weighted residual factors for all reflections included in the refinement: 0.2275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No