Information card for entry 7204823

Structure parameters

• Formula: C48 H44 Cu F12 N4 P2 S4
• Calculated formula: C48 H44 Cu F12 N4 P2 S4
• SMILES: c1(ccccc1)S(c1ccccc1)=[NH][Cu]([NH]=S(c1ccccc1)c1ccccc1)([NH]=S(c1ccccc1)c1ccccc1)[NH]=S(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Concomitant polymorphism of [Cu(Ph2SNH)4][PF6]2
• Authors of publication: Holmes, Kathryn E.; Kelly, Paul F.; Elsegood, Mark R. J.
• Journal of publication: CrystEngComm
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 13
• Pages of publication: 56
• a: 8.8849 ± 0.0007 Å
• b: 10.8557 ± 0.0009 Å
• c: 13.312 ± 0.0011 Å
• α: 91.398 ± 0.002°
• β: 103.569 ± 0.002°
• γ: 92.897 ± 0.002°
• Cell volume: 1245.66 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No