Information card for entry 7228220

Structure parameters

• Formula: C18 H20 N2 Ni O4
• Calculated formula: C18 H20 N2 Ni O4
• SMILES: c12c(ccc(c1)C)O[Ni]1([N](=C2C)O)[N](O)=C(c2c(ccc(c2)C)O1)C
• 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: 6.468 ± 0.0013 Å
• b: 7.7544 ± 0.0016 Å
• c: 8.6026 ± 0.0017 Å
• α: 97.267 ± 0.017°
• β: 109.253 ± 0.018°
• γ: 96.531 ± 0.017°
• Cell volume: 398.46 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No