Information card for entry 2242676

Structure parameters

• Chemical name: 2-[Bis(1-methyl-1<i>H</i>-indol-3-yl)methyl]benzoic acid
• Formula: C26 H22 N2 O2
• Calculated formula: C26 H22 N2 O2
• SMILES: O=C(c1ccccc1C(c1cn(c2c1cccc2)C)c1c2ccccc2n(C)c1)O
• Title of publication: Crystal structure and Hirshfeld analysis of 2-[bis(1-methyl-1<i>H</i>-indol-3-yl)methyl]benzoic acid
• Authors of publication: Sapari, Suhaila; Wong, Sheryn; Ngatiman, Mohammad Fadzlee; Misral, Huda; Hasbullah, Siti Aishah
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• Pages of publication: 1580 - 1583
• a: 8.654 ± 0.005 Å
• b: 10.923 ± 0.006 Å
• c: 10.964 ± 0.005 Å
• α: 85.85 ± 0.02°
• β: 82.38 ± 0.02°
• γ: 74.57 ± 0.03°
• Cell volume: 989.5 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1194
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes