Information card for entry 7715815

Structure parameters

• Formula: C21 H18 N4
• Calculated formula: C21 H18 N4
• SMILES: n1c(nc(n2nc(cc2C)C)cc1c1ccccc1)c1ccccc1
• 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: 5.0408 ± 0.0004 Å
• b: 16.6643 ± 0.0013 Å
• c: 19.8837 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1670.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No