Information card for entry 1504352

Structure parameters

• Formula: C19 H6 Cl N6 O3 Re
• Calculated formula: C19 H6 Cl N6 O3 Re
• SMILES: [Re]1(Cl)([n]2c3c4[n]1cccc4c1nc(c(nc1c3ccc2)C#N)C#N)(C#[O])(C#[O])C#[O]
• Title of publication: Electroluminescence from Singlet Excited-State of the Exciplex between (2,3-Dicarbonitrilopyrazino[2,3-f][1,10]phenanthroline)Re(CO)3Cl and CBP
• Authors of publication: Si, Z.; Li, J.; Li, B.; Hong, Z.; Liu, S.; Li, W.
• Journal of publication: Journal of Physical Chemistry C
• Year of publication: 2008
• Journal volume: 112
• Journal issue: 10
• Pages of publication: 3920
• a: 9.841 ± 0.0006 Å
• b: 14.0813 ± 0.0008 Å
• c: 14.0276 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1943.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No