Information card for entry 7239778

Structure parameters

• Chemical name: TripFccho
• Formula: C31 H24 Fe O
• Calculated formula: C31 H24 Fe O
• 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: 9.6767 ± 0.0012 Å
• b: 10.3972 ± 0.0012 Å
• c: 12.9455 ± 0.0015 Å
• α: 70.641 ± 0.01°
• β: 71.847 ± 0.011°
• γ: 89.794 ± 0.01°
• Cell volume: 1160.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2121
• Residual factor for significantly intense reflections: 0.1203
• Weighted residual factors for significantly intense reflections: 0.3157
• Weighted residual factors for all reflections included in the refinement: 0.3924
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No