Information card for entry 7015185

Structure parameters

• Formula: C12 H9 Br N2 Se
• Calculated formula: C12 H9 Br N2 Se
• SMILES: [Se]1(Br)[N](=Nc2c1cccc2)c1ccccc1
• Title of publication: Intramolecularly coordinated azobenzene selenium derivatives: effect of strength of the Se···N intramolecular interaction on luminescence.
• Authors of publication: Srivastava, Kriti; Chakraborty, Tapash; Singh, Harkesh B.; Butcher, Ray J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 17
• Pages of publication: 4489 - 4496
• a: 5.004 ± 0.0003 Å
• b: 15.4165 ± 0.0008 Å
• c: 15.0856 ± 0.0005 Å
• α: 90°
• β: 90.843 ± 0.003°
• γ: 90°
• Cell volume: 1163.64 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7015184
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No