Information card for entry 4505741

Structure parameters

• Chemical name: (S,S)-Cyclo-bis(2-amino-4-methoxy-7-cyanoindan-2-carboxylic acid)
• Formula: C30 H38 N4 O7 S3
• Calculated formula: C30 H38 N4 O7 S3
• Title of publication: Organic Crystal Engineering with Piperazine-2,5-diones. 4. Crystal Packing of Piperazinediones Derived from 2-Amino-7-cyano-4-methoxyindan-2-carboxylic Acid
• Authors of publication: Jagadish, Bhumasamudram; Carducci, Michael D.; Bosshard, Christian; Günter, Peter; Margolis, Jason I.; Williams, Lawrence J.; Mash, Eugene A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2003
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 811
• a: 16.4321 ± 0.0011 Å
• b: 10.3701 ± 0.0007 Å
• c: 12.2684 ± 0.0008 Å
• α: 90°
• β: 130.242 ± 0.001°
• γ: 90°
• Cell volume: 1595.78 ± 0.19 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No