Information card for entry 2236763

Structure parameters

• Chemical name: [1-(5-Bromo-2-oxidobenzylidene)thiosemicarbazidato- κ^3^<i>O</i>,<i>N</i>^1^,<i>S</i>](pyridine-κ<i>N</i>)nickel(II)
• Formula: C13 H11 Br N4 Ni O S
• Calculated formula: C13 H11 Br N4 Ni O S
• SMILES: Brc1ccc2O[Ni]3([N](N=C(S3)N)=Cc2c1)[n]1ccccc1
• Title of publication: [1-(5-Bromo-2-oxidobenzylidene)thiosemicarbazidato-κ^3^<i>O</i>,<i>N</i>^1^,<i>S</i>](pyridine-κ<i>N</i>)nickel(II)
• Authors of publication: Pederzolli, Fernanda Rosi Soares; Bresolin, Leandro; Beck, Johannes; Daniels, Jörg; de Oliveira, Adriano Bof
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: m1138
• a: 12.2447 ± 0.0004 Å
• b: 4.1135 ± 0.0001 Å
• c: 31.138 ± 0.0011 Å
• α: 90°
• β: 112.646 ± 0.001°
• γ: 90°
• Cell volume: 1447.46 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes