Information card for entry 4305857

Structure parameters

• Formula: C24 H32 N6 Ni O2 S2
• Calculated formula: C24 H32 N6 Ni O2 S2
• SMILES: c12ccccc1C=[N](CCC[NH2+]C)[Ni]1(N=C=S)(O2)([N](=Cc2c(cccc2)O1)CCC[NH2+]C)N=C=S
• Title of publication: Coordination-Driven Self-Assembly of a Novel Carbonato-Bridged Heteromolecular Neutral Nickel(II) Triangle by Atmospheric CO2 Fixation
• Authors of publication: Pampa Mukherjee; Michael G. B. Drew; Marta Estrader; Ashutosh Ghosh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7784 - 7791
• a: 11.9536 ± 0.0015 Å
• b: 7.4582 ± 0.0008 Å
• c: 14.9241 ± 0.0008 Å
• α: 90°
• β: 97.414 ± 0.007°
• γ: 90°
• Cell volume: 1319.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1771
• Residual factor for significantly intense reflections: 0.113
• Weighted residual factors for significantly intense reflections: 0.3372
• Weighted residual factors for all reflections included in the refinement: 0.3746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No