Information card for entry 1568872

Structure parameters

• Formula: C60 H93 Cl Fe Ga N4 P5 Si
• Calculated formula: C60 H93 Cl Fe Ga N4 P5 Si
• SMILES: [Ga]1(Cl)(P2[Si]3([N](C(C)(C)C)=C(N3C(C)(C)C)c3ccccc3)[P]3[Fe]456789([c]%10([c]9([c]8([c]6([c]4%10C)C)C)C)C)[P]2=[P]5[P]=37)[N](c2c(cccc2C(C)C)C(C)C)=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C.CCCCCC
• 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: 26.1402 ± 0.0008 Å
• b: 17.811 ± 0.0004 Å
• c: 27.9689 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13021.8 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No