Information card for entry 7219017

Structure parameters

• Chemical name: methylselenopyrrole
• Formula: C22 H23 N5 Se2
• Calculated formula: C22 H23 N5 Se2
• SMILES: C(CCCCC)n1nc2c3c4c(n(c3c3n(c5c(c3c2n1)[se]cc5)C)C)cc[se]4
• Title of publication: Thienopyrrole and Selenophenopyrrole Donor Fused with Benzotriazole Acceptor: Microwave Assisted Synthesis and Electrochemical Polymerization
• Authors of publication: Ghosh, Sirina; Bedi, Anjan; Zade, Sanjio S.
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 9.5962 ± 0.0004 Å
• b: 14.5492 ± 0.0005 Å
• c: 15.4086 ± 0.0006 Å
• α: 90°
• β: 102.721 ± 0.004°
• γ: 90°
• Cell volume: 2098.5 ± 0.14 ų
• Cell temperature: 99.98 ± 0.1 K
• Ambient diffraction temperature: 99.98 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0598
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No