Information card for entry 7228222

Structure parameters

• Formula: C22 H30 N4 Ni O10 S2
• Calculated formula: C22 H30 N4 Ni O10 S2
• SMILES: c12c(cc(cc1N(=O)=O)C)C(C)=[N]([Ni]1(O2)([O]=S(C)C)(Oc2c(cc(cc2N(=O)=O)C)C(C)=[N]1O)[O]=S(C)C)O
• Title of publication: Difference Hirshfeld fingerprint plots: a tool for studying polymorphs
• Authors of publication: Carter, Damien J.; Raiteri, Paolo; Barnard, Keith R.; Gielink, Rhian; Mocerino, Mauro; Skelton, Brian W.; Vaughan, Jamila G.; Ogden, Mark I.; Rohl, Andrew L.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 16
• Pages of publication: 2207
• a: 10.8252 ± 0.001 Å
• b: 7.7396 ± 0.0003 Å
• c: 15.366 ± 0.0006 Å
• α: 90°
• β: 95.439 ± 0.005°
• γ: 90°
• Cell volume: 1281.61 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.038
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.087
• 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