Information card for entry 7222059

Structure parameters

• Formula: C29 H24 N4 O2
• Calculated formula: C29 H24 N4 O2
• SMILES: Oc1cccc(O)c1C.n1c2c3ncccc3ccc2ccc1.c1(c2ccncc2)ccncc1
• Title of publication: Combinatorial crystal synthesis of ternary solids based on 2-methylresorcinol
• Authors of publication: Mir, Niyaz A.; Dubey, Ritesh; Tothadi, Srinu; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 41
• Pages of publication: 7866
• a: 16.177 ± 0.003 Å
• b: 7.5746 ± 0.0013 Å
• c: 19.698 ± 0.004 Å
• α: 90°
• β: 107.485 ± 0.009°
• γ: 90°
• Cell volume: 2302.2 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0675
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1743
• Weighted residual factors for all reflections included in the refinement: 0.1852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No