Information card for entry 1519779

Structure parameters

• Formula: C40 H52 N Ni S4
• Calculated formula: C40 H52 N Ni S4
• SMILES: C1=C(c2ccc3ccccc3c2)S[Ni]2(S1)SC=C(c1cc3ccccc3cc1)S2.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: C40H52N1Ni1S4
• Authors of publication: Devillanova, Francesco; Aragoni, Carla; Arca, Massimiliano; Male, Louise; Harrington, Ross; Clegg, Bill; Huth, Susanne L.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2006
• Pages of publication: 232
• a: 12.113 ± 0.005 Å
• b: 16.307 ± 0.006 Å
• c: 19.257 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3804 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.6905 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No