Information card for entry 1553993

Structure parameters

• Formula: C16 H19 Br N4 O4
• Calculated formula: C16 H19 Br N4 O4
• SMILES: Brc1cc(N(=O)=O)cc(N(=O)=O)c1.N(c1ccc(N(C)C)cc1)(C)C
• Title of publication: Interplay of Halogen and π-π Charge-Transfer Bondings in Intermolecular Associates of Bromo- or Iododinitrobenzene with Tetramethyl-p-phenylenediamine.
• Authors of publication: Rosokha, Sergiy V.; Loboda, Eric A.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 16
• Pages of publication: 3833 - 3842
• a: 6.9478 ± 0.0002 Å
• b: 8.2799 ± 0.0002 Å
• c: 15.0522 ± 0.0004 Å
• α: 94.6594 ± 0.0013°
• β: 93.2402 ± 0.0014°
• γ: 90.2781 ± 0.0014°
• Cell volume: 861.63 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.95 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No