Information card for entry 7056890

Structure parameters

• Formula: C14 H16 N6 O2 Se2
• Calculated formula: C14 H16 N6 O2 Se2
• SMILES: [Se]([Se]Cc1nc2n(c1)cccn2)Cc1nc2ncccn2c1.O.O
• Title of publication: Synthesis and characterization of fused imidazole heterocyclic selenoesters and their application for chemical detoxification of HgCl2
• Authors of publication: Sharma, Nidhi; Kumar, Sanjeev; Kumar, Sangit; Mehta, S. K.; Bhasin, K. K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 4
• Pages of publication: 2702
• a: 21.0903 ± 0.0013 Å
• b: 4.5204 ± 0.0003 Å
• c: 17.9165 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1708.1 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No