Information card for entry 7037694

Structure parameters

• Formula: C30 H30 Fe N3 S6
• Calculated formula: C30 H30 Fe N3 S6
• SMILES: C1(N2Cc3ccccc3CC2)=[S][Fe]23(S1)([S]=C(N1Cc4ccccc4CC1)S2)[S]=C(N1Cc2ccccc2CC1)S3
• Title of publication: Heterocyclic dithiocarbamato-iron(iii) complexes: single-source precursors for aerosol-assisted chemical vapour deposition (AACVD) of iron sulfide thin films.
• Authors of publication: Mlowe, Sixberth; Lewis, David J.; Malik, Mohammad Azad; Raftery, James; Mubofu, Egid B.; O'Brien, Paul; Revaprasadu, Neerish
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 6
• Pages of publication: 2647 - 2655
• a: 21.9551 ± 0.0008 Å
• b: 18.8423 ± 0.0006 Å
• c: 14.7741 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6111.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1083
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No