Information card for entry 4337353

Structure parameters

• Formula: C12 H15 Br N4
• Calculated formula: C12 H15 Br N4
• SMILES: Brc1cnc(N2C3=NCCCN3CCC2)cc1
• Title of publication: Red-Emitting [Ru(bpy)2(N-N)](2+) Photosensitizers: Emission from a Ruthenium(II) to 2,2'-Bipyridine (3)MLCT State in the Presence of Neutral Ancillary "Super Donor" Ligands.
• Authors of publication: Pal, Amlan K.; Nag, Samik; Ferreira, Janaina G.; Brochery, Victor; La Ganga, Giuseppina; Santoro, Antonio; Serroni, Scolastica; Campagna, Sebastiano; Hanan, Garry S.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 1679 - 1689
• a: 5.0181 ± 0.0002 Å
• b: 18.1139 ± 0.0006 Å
• c: 13.0979 ± 0.0004 Å
• α: 90°
• β: 92.255 ± 0.002°
• γ: 90°
• Cell volume: 1189.64 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0442
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No