Information card for entry 7027176

Structure parameters

• Formula: C27 H25 Fe2 N P2 S3
• Calculated formula: C27 H25 Fe2 N P2 S3
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[P@@]1(=S)S[P@@](=S)(N1Cc1ccccc1)[c]12[Fe]349%10%11%12%13([cH]1[cH]3[cH]4[cH]29)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[cH]1[cH]8[cH]7[cH]6[cH]51.[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[P@]1(=S)S[P@](=S)(N1Cc1ccccc1)[c]12[Fe]349%10%11%12%13([cH]1[cH]3[cH]4[cH]29)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: The reaction of dithiadiphosphetane disulfides with dienes, alkenes and thioaldehydes
• Authors of publication: St. John Foreman, Mark R.; Slawin, Alexandra M. Z.; Woollins, J. Derek
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 7
• Pages of publication: 1175
• a: 7.347 ± 0.002 Å
• b: 14.262 ± 0.003 Å
• c: 25.66 ± 0.002 Å
• α: 90 ± 0.01°
• β: 95.75 ± 0.01°
• γ: 90 ± 0.02°
• Cell volume: 2675.2 ± 0.9 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293.2 K
• Number of distinct elements: 6
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections: 2.316
• Goodness-of-fit parameter for all reflections included in the refinement: 2.316
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No