Information card for entry 7031588

Structure parameters

• Formula: C20 H20 Br N5 O
• Calculated formula: C20 H20 Br N5 O
• SMILES: [Br-].N1=CNC(=NOC)c2[n+](Cc3ccccc3)cn(Cc3ccccc3)c12
• Title of publication: Targeting cytotoxicity and tubulin polymerization by metal-carbene complexes on a purine tautomer platform.
• Authors of publication: Khanna, Shruti; Jana, Batakrishna; Saha, Abhijit; Kurkute, Prashant; Ghosh, Surajit; Verma, Sandeep
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 26
• Pages of publication: 9838 - 9842
• a: 7.283 ± 0.002 Å
• b: 11.074 ± 0.003 Å
• c: 13.183 ± 0.004 Å
• α: 107.84 ± 0.04°
• β: 98.89 ± 0.02°
• γ: 105.76 ± 0.03°
• Cell volume: 940.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0557
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 0.649
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No