Information card for entry 7239777

Structure parameters

• Chemical name: Cocrystal 4
• Formula: C60 H46 Fe2
• Calculated formula: C60 H46 Fe2
• Title of publication: The borderline: exploring the structural landscape of triptycene in cocrystallization with ferrocene
• Authors of publication: Singh, Ajeet; Torubaev, Yury; Ansari, Shagufi N.; Singh, Sandip K.; Mobin, Shaikh M.; Mathur, Pradeep
• Journal of publication: CrystEngComm
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 8
• Pages of publication: 1314 - 1320
• a: 8.9336 ± 0.0001 Å
• b: 8.4105 ± 0.0001 Å
• c: 28.5683 ± 0.0004 Å
• α: 90°
• β: 93.582 ± 0.001°
• γ: 90°
• Cell volume: 2142.32 ± 0.05 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No