Information card for entry 4504240

Structure parameters

• Formula: C36 H35 N2 O3.5 S2
• Calculated formula: C36 H35 N2 O3.5 S2
• SMILES: S(c1ccccc1)(c1ccccc1)=O.S(c1ccccc1)(=O)c1ccccc1.c1(c2ccc(cc2)N)ccc(cc1)N.O.O
• Title of publication: Benzidine: A Co-Crystallization Agent for Proton Acceptors
• Authors of publication: Rafilovich, Michal; Bernstein, Joel; Hickey, Magali B.; Tauber, Michael
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 1777
• a: 36.415 ± 0.006 Å
• b: 9.5649 ± 0.0015 Å
• c: 24.719 ± 0.004 Å
• α: 90°
• β: 131.294 ± 0.004°
• γ: 90°
• Cell volume: 6468.8 ± 1.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1638
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No