Information card for entry 7207187

Structure parameters

• Formula: C34 H22 O4 S2
• Calculated formula: C34 H22 O4 S2
• SMILES: C1(=O)C(=C(C)C(=O)c2c1cccc2)Sc1ccc(cc1)c1ccc(SC2=C(C)C(=O)c3c(C2=O)cccc3)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: 5.5787 ± 0.0012 Å
• b: 27.608 ± 0.007 Å
• c: 16.771 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2583 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1169
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No