Information card for entry 7121164

Structure parameters

• Formula: C27 H37 B Fe P2
• Calculated formula: C27 H37 B Fe P2
• SMILES: [Fe]123456789[c]%10(P(C(C)(C)C)B(P(C(C)(C)C)[c]%112[cH]1[cH]4[cH]3[cH]7%11)c1c(cc(cc1C)C)C)[cH]5[cH]9[cH]8[cH]6%10
• Title of publication: PBP bridged [3]ferrocenophane: a bisphosphanylborane with a redox trigger.
• Authors of publication: Lik, Artur; Kargin, Denis; Isenberg, Stefan; Kelemen, Zsolt; Pietschnig, Rudolf; Helten, Holger
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 20
• Pages of publication: 2471 - 2474
• a: 9.9177 ± 0.0004 Å
• b: 11.565 ± 0.0005 Å
• c: 22.0296 ± 0.0009 Å
• α: 90°
• β: 93.929 ± 0.001°
• γ: 90°
• Cell volume: 2520.82 ± 0.18 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• 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: 0.0426
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No