Information card for entry 7001130

Structure parameters

• Formula: C7 H3 N4 S2
• Calculated formula: C7 H3 N4 S2
• SMILES: S1N=C(c2nccc(c2)C#N)[N]S1
• Title of publication: Manipulating the crystal packing of pyDTDA radical ligand coordination complexes with Mn(ii) and Ni(ii)
• Authors of publication: Hearns, Nigel G. R.; Clérac, Rodolphe; Jennings, Michael; Preuss, Kathryn E.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 17
• Pages of publication: 3193 - 3203
• a: 9.0076 ± 0.0001 Å
• b: 30.0038 ± 0.0005 Å
• c: 6.6306 ± 0.0001 Å
• α: 90°
• β: 116.197 ± 0.001°
• γ: 90°
• Cell volume: 1607.93 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No