Information card for entry 4514991

Structure parameters

• Formula: C12 H19 B10 N O
• Calculated formula: C12 H19 B10 N O
• SMILES: O=C([C]1234[CH]567[BH]891[BH]1%105[BH]5%116[BH]627[BH]273[BH]348[BH]491[BH]1%105[BH]%1162[BH]7341)c1cc(ccc1)C(C#N)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: 7.4084 ± 0.0004 Å
• b: 11.1408 ± 0.0006 Å
• c: 11.3339 ± 0.0007 Å
• α: 100.616 ± 0.005°
• β: 101.797 ± 0.005°
• γ: 109.396 ± 0.005°
• Cell volume: 830.9 ± 0.09 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No