Information card for entry 4340576

Structure parameters

• Formula: C28 H46 B2 Fe P2
• Calculated formula: C28 H46 B2 Fe P2
• SMILES: [Fe]12345678([c]9([P](C(C)(C)C)([BH3])[BH2][P](c%10ccccc%10)(CCCC)CCCC)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Cross-dehydrocoupling: A Novel Synthetic Route to P-B-P-B Chains.
• Authors of publication: Pandey, Souvik; Lönnecke, Peter; Hey-Hawkins, Evamarie
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 8242 - 8249
• a: 14.5112 ± 0.0005 Å
• b: 10.9711 ± 0.0003 Å
• c: 19.1066 ± 0.0007 Å
• α: 90°
• β: 110.5 ± 0.004°
• γ: 90°
• Cell volume: 2849.21 ± 0.18 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.0533
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No