Information card for entry 2017264

Structure parameters

• Chemical name: 3,3'-[1,4-phenylene-bis-(methylene)]-bis-[6-(chloromethyl)- 1,4-dimethyl-2,5-piperazinedione]
• Formula: C22 H28 Cl2 N4 O4
• Calculated formula: C22 H28 Cl2 N4 O4
• SMILES: ClC[C@@H]1N(C(=O)[C@H](N(C1=O)C)Cc1ccc(cc1)C[C@H]1N(C(=O)[C@@H](N(C1=O)C)CCl)C)C
• Title of publication: Polymorphism and phase transition behavior of 6,6'-bis(chloromethyl)-1,1',4,4'-tetramethyl-3,3'-(<i>p</i>-phenylenedimethylene)bis(piperazine-2,5-dione)
• Authors of publication: Polaske, Nathan W.; Nichol, Gary S.; Olenyuk, Bogdan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o381 - o384
• a: 9.2208 ± 0.0013 Å
• b: 12.6517 ± 0.0019 Å
• c: 9.6894 ± 0.0015 Å
• α: 90°
• β: 92.123 ± 0.002°
• γ: 90°
• Cell volume: 1129.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes