Information card for entry 7715818

Structure parameters

• Formula: C21 H18 N4
• Calculated formula: C21 H18 N4
• SMILES: n1c(n2nc(cc2C)C)c(c2ccccc2)cnc1c1ccccc1
• Title of publication: N^N^C-Cyclometalated rhodium(III) complexes with isomeric pyrimidine-based ligands: unveiling the impact of isomerism on structural motifs, luminescence and cytotoxicity.
• Authors of publication: Vorobyeva, Sofia N.; Bautina, Sof'ya A.; Shekhovtsov, Nikita A.; Nikolaenkova, Elena B.; Sukhikh, Taisiya S.; Golubeva, Yuliya A.; Klyushova, Lyubov S.; Krivopalov, Viktor P.; Rakhmanova, Marianna I.; Gourlaouen, Christophe; Bushuev, Mark B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 19
• Pages of publication: 8398 - 8416
• a: 17.1096 ± 0.0003 Å
• b: 7.691 ± 0.0001 Å
• c: 26.8277 ± 0.0006 Å
• α: 90°
• β: 104.263 ± 0.001°
• γ: 90°
• Cell volume: 3421.44 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No