Information card for entry 8000251

Structure parameters

• Formula: C60 H80 O4 S4
• Calculated formula: C60 H80 O4 S4
• Title of publication: DFT-assisted polymorph identification from lattice Raman fingerprinting
• Authors of publication: Bedoya-Martinez, Natalia; Schrode, Benedikt; Jones, Andrew O.F.; Salzillo, Tommaso; Ruzie, Christian; Demitri, Nicola; Geerts, Yves H.; Venuti, Elisabetta; Della Valle, Raffaele Guido; Zojer, Egbert; Resel, Roland
• Journal of publication: The Journal of Physical Chemistry Letters
• Year of publication: 2017
• Journal volume: 8
• Pages of publication: 3690 - 3395
• a: 31.056 ± 0.006 Å
• b: 7.663 ± 0.002 Å
• c: 5.996 ± 0.001 Å
• α: 90°
• β: 94.18 ± 0.03°
• γ: 90°
• Cell volume: 1423.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1465
• Residual factor for significantly intense reflections: 0.0951
• Weighted residual factors for significantly intense reflections: 0.2388
• Weighted residual factors for all reflections included in the refinement: 0.2835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No