Information card for entry 7217680

Structure parameters

• Formula: C20 H22 Ni O4 S4
• Calculated formula: C20 H22 Ni O4 S4
• SMILES: [Ni]12([S]=C(OCCc3ccc(cc3)OC)S1)[S]=C(OCCc1ccc(cc1)OC)S2
• Title of publication: Intermolecular anagostic interactions in group 10 metal dithiocarbamates
• Authors of publication: Gupta, Ajit N.; Kumar, Vinod; Singh, Vikram; Manar, Krishna K.; Drew, Michael G. B.; Singh, Nanhai
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 39
• Pages of publication: 9299
• a: 4.7556 ± 0.0002 Å
• b: 5.803 ± 0.0004 Å
• c: 39.1558 ± 0.0019 Å
• α: 90°
• β: 90.537 ± 0.004°
• γ: 90°
• Cell volume: 1080.53 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0791
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No