Information card for entry 7021927

Structure parameters

• Formula: C52 H30 Fe
• Calculated formula: C52 H30 Fe
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1cc2Cc3ccc4Cc9ccc%10Cc1c1c%10c9c4c3c21)[c]1([cH]8[cH]7[cH]6[cH]51)c1cc2Cc3ccc4Cc5ccc6Cc1c1c6c5c4c3c21
• Title of publication: Sumanenylferrocenes and their solid state self-assembly.
• Authors of publication: Topolinski, Berit; Schmidt, Bernd M.; Higashibayashi, Shuhei; Sakurai, Hidehiro; Lentz, Dieter
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 38
• Pages of publication: 13809 - 13812
• a: 15.7594 ± 0.0008 Å
• b: 11.2328 ± 0.0005 Å
• c: 18.3713 ± 0.0009 Å
• α: 90°
• β: 105.643 ± 0.002°
• γ: 90°
• Cell volume: 3131.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.089
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No