Information card for entry 4517784

Structure parameters

• Formula: C12 H12 N2
• Calculated formula: C12 H12 N2
• SMILES: N(=C\c1[nH]ccc1)/Cc1ccccc1
• Title of publication: New Palladium(II) and Platinum(II) Complexes Based on Pyrrole Schiff Bases: Synthesis, Characterization, X-ray Structure, and Anticancer Activity
• Authors of publication: Mbugua, Simon N.; Sibuyi, Nicole R. S.; Njenga, Lydia W.; Odhiambo, Ruth A.; Wandiga, Shem O.; Meyer, Mervin; Lalancette, Roger A.; Onani, Martin O.
• Journal of publication: ACS Omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 25
• Pages of publication: 14942 - 14954
• a: 9.833 ± 0.0003 Å
• b: 17.3251 ± 0.0007 Å
• c: 11.7851 ± 0.0004 Å
• α: 90°
• β: 94.219 ± 0.002°
• γ: 90°
• Cell volume: 2002.24 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No