Information card for entry 7000355

Structure parameters

• Formula: C40.5 H37 Cl Fe P2
• Calculated formula: C40.5 H37 Cl Fe P2
• SMILES: [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#Cc1ccc(cc1)C)[cH]1[cH]5[cH]4[cH]3[cH]21.ClCCl
• Title of publication: Transition metal alkynyl complexes by transmetallation from Au(CCAr)(PPh3) (Ar = C6H5 or C6H4Me-4)
• Authors of publication: Khairul, Wan M.; Fox, Mark A.; Zaitseva, Natasha N.; Gaudio, Maryka; Yufit, Dmitry S.; Skelton, Brian W.; White, Allan H.; Howard, Judith A. K.; Bruce, Michael I.; Low, Paul J.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 4
• Pages of publication: 610
• a: 9.5283 ± 0.0002 Å
• b: 18.2097 ± 0.0004 Å
• c: 19.3123 ± 0.0004 Å
• α: 93.2 ± 0.02°
• β: 93.13 ± 0.02°
• γ: 97.83 ± 0.02°
• Cell volume: 3307.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No