Information card for entry 4309768

Structure parameters

• Formula: C52 H28 Mn N8 Ni S4
• Calculated formula: C52 H28 Mn N8 Ni S4
• SMILES: c12=C(c3ccc4=C(c5ccc6n5[Mn]5(n2c(=C(c2ccccc2)c2ccc(=C6c6ccccc6)[n]52)cc1)([n]34)[N]#CC1=C(S[Ni]2(S1)SC(=C(S2)C#N)C#N)C#N)c1ccccc1)c1ccccc1
• Title of publication: Structure and Magnetic Properties of (meso-Tetraphenylporphinato)manganese(III) Bis(dithiolato)nickelates
• Authors of publication: Louise N. Dawe; Jesse Miglioi; Laura Turnbow; Michelle L. Taliaferro; William W. Shum; Joshua D. Bagnato; Lev N. Zakharov; Arnold L. Rheingold; Atta M. Arif; Marc Fourmigué; Joel S. Miller
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 7530 - 7539
• a: 10.4769 ± 0.0009 Å
• b: 10.8561 ± 0.0009 Å
• c: 11.2213 ± 0.0009 Å
• α: 99.06 ± 0.002°
• β: 101.452 ± 0.002°
• γ: 113.512 ± 0.001°
• Cell volume: 1106.54 ± 0.16 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No