Information card for entry 4514993

Structure parameters

• Formula: C12 H20 B10 O3
• Calculated formula: C12 H20 B10 O3
• SMILES: O=C([C]1234[BH]567[CH]89%10[BH]%1115[BH]159[BH]9%12%10[BH]%1068[BH]627[BH]29%10[BH]736[BH]4%111[BH]5%1227)c1cc(ccc1)C(C(=O)O)C
• Title of publication: Carboranyl Analogues of Ketoprofen with Cytostatic Activity against Human Melanoma and Colon Cancer Cell Lines.
• Authors of publication: Buzharevski, Antonio; Paskas, Svetlana; Laube, Markus; Lönnecke, Peter; Neumann, Wilma; Murganic, Blagoje; Mijatovic, Sanja; Maksimovic-Ivanic, Danijela; Pietzsch, Jens; Hey-Hawkins, Evamarie
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 8824 - 8833
• a: 6.8188 ± 0.0003 Å
• b: 15.6754 ± 0.0007 Å
• c: 16.1269 ± 0.0007 Å
• α: 91.943 ± 0.004°
• β: 93.8 ± 0.004°
• γ: 92.089 ± 0.004°
• Cell volume: 1717.69 ± 0.13 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0809
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No