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Information card for entry 4505738
Preview
Coordinates | 4505738.cif |
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Original paper (by DOI) | HTML |
Chemical name | cyclo-bis(4-cyano-7-methoxy-2-aminoindan-2-carboxylic acid) |
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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 | 16.526 ± 0.002 Å |
b | 10.3837 ± 0.0014 Å |
c | 12.3259 ± 0.0017 Å |
α | 90° |
β | 130.402 ± 0.002° |
γ | 90° |
Cell volume | 1610.7 ± 0.4 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 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 | 0.0415 |
Residual factor for significantly intense reflections | 0.036 |
Weighted residual factors for significantly intense reflections | 0.0963 |
Weighted residual factors for all reflections included in the refinement | 0.0996 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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