Information card for entry 7017319

Structure parameters

• Formula: C14 H10 N2 Se
• Calculated formula: C14 H10 N2 Se
• SMILES: c1cccc(c2cccc(c3ccc[se]3)n2)n1
• Title of publication: The intramolecular aryl embrace: from light emission to light absorption.
• Authors of publication: Bozic-Weber, Biljana; Constable, Edwin C.; Housecroft, Catherine E.; Kopecky, Peter; Neuburger, Markus; Zampese, Jennifer A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 46
• Pages of publication: 12584 - 12594
• a: 10.715 ± 0.005 Å
• b: 19.191 ± 0.008 Å
• c: 5.731 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1178.5 ± 1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No