Information card for entry 1568870

Structure parameters

• Formula: C54 H79 Cl Fe Ga N4 P5 Si
• Calculated formula: C54 H79 Cl Fe Ga N4 P5 Si
• SMILES: [Ga]1(Cl)([Si]2(P3[P]4[Fe]56789%10([P]=4[P]6=[P]37)[c]4([c]8([c]9([c]%10([c]54C)C)C)C)C)[N](C(C)(C)C)=C(N2C(C)(C)C)c2ccccc2)N(c2c(cccc2C(C)C)C(C)C)C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C
• Title of publication: Snapshots of sequential polyphosphide rearrangement upon metallatetrylene addition.
• Authors of publication: Sun, Xiaofei; Hinz, Alexander; Schulz, Stephan; Zimmermann, Lisa; Scheer, Manfred; Roesky, Peter W.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 4769 - 4776
• a: 20.5768 ± 0.0007 Å
• b: 16.8498 ± 0.0004 Å
• c: 22.4111 ± 0.0008 Å
• α: 90°
• β: 102.858 ± 0.003°
• γ: 90°
• Cell volume: 7575.4 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.0776
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No