Information card for entry 1517344

Structure parameters

• Formula: C17 H22 Cl Cu N3 O2
• Calculated formula: C17 H22 Cl Cu N3 O2
• SMILES: [Cu]12(Oc3c(cccc3C=[N]1Nc1[n]2cccc1)C(C)(C)C)Cl.OC
• Title of publication: Highly cytotoxic DNA-interacting copper(ii) coordination compounds.
• Authors of publication: Brissos, Rosa F.; Torrents, Ester; Mariana Dos Santos Mello, Francyelli; Carvalho Pires, Wanessa; de Paula Silveira-Lacerda, Elisângela; Caballero, Ana B.; Caubet, Amparo; Massera, Chiara; Roubeau, Olivier; Teat, Simon J.; Gamez, Patrick
• Journal of publication: Metallomics : integrated biometal science
• Year of publication: 2014
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 1853 - 1868
• a: 7.9513 ± 0.0004 Å
• b: 10.1551 ± 0.0005 Å
• c: 11.4377 ± 0.0005 Å
• α: 103.368 ± 0.001°
• β: 96.21 ± 0.001°
• γ: 100.246 ± 0.001°
• Cell volume: 873.38 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0534
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No