Information card for entry 8101649

Structure parameters

• Formula: C21 H17 N3 S
• Calculated formula: C21 H17 N3 S
• SMILES: S1N(C(=NC1=Nc1ccccc1)c1ccccc1)Cc1ccccc1
• Title of publication: Crystal structure of 2-benzyl-3-phenyl-5-phenylimino-Δ^3^-1, 2,4-thia-diazoline, C~21~H~17~N~3~S
• Authors of publication: Barbier, B.; Euler, H.; Kirfel, A.; Schüren, S.; Wamhoff, H.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 1998
• Journal volume: 213
• Journal issue: 4
• Pages of publication: 741 - 742
• a: 10.148 ± 0.002 Å
• b: 18.038 ± 0.006 Å
• c: 9.735 ± 0.003 Å
• α: 90 ± 0.02°
• β: 98.02 ± 0.02°
• γ: 89.99 ± 0.03°
• Cell volume: 1764.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0529
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No