Information card for entry 7033318

Structure parameters

• Formula: C21 H16 Au Cl2 N2 P
• Calculated formula: C21 H16 Au Cl2 N2 P
• SMILES: [Au]([P](c1ccccc1)(c1ccccc1)c1ccccc1)n1cnc(Cl)c1Cl
• Title of publication: A study on the inhibition of dihydrofolate reductase (DHFR) from Escherichia coli by gold(i) phosphane compounds. X-ray crystal structures of (4,5-dichloro-1H-imidazolate-1-yl)-triphenylphosphane-gold(i) and (4,5-dicyano-1H-imidazolate-1-yl)-triphenylphosphane-gold(i).
• Authors of publication: Galassi, Rossana; Oumarou, Camille Simon; Burini, Alfredo; Dolmella, Alessandro; Micozzi, Daniela; Vincenzetti, Silvia; Pucciarelli, Stefania
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 7
• Pages of publication: 3043 - 3056
• a: 9.24804 ± 0.00017 Å
• b: 10.08252 ± 0.00018 Å
• c: 12.06452 ± 0.00019 Å
• α: 111.258 ± 0.0016°
• β: 99.3817 ± 0.0014°
• γ: 98.2152 ± 0.0015°
• Cell volume: 1009.1 ± 0.03 ų
• Cell temperature: 295.9 K
• Ambient diffraction temperature: 295.9 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No