Information card for entry 7018395

Structure parameters

• Formula: C26 H18 Cl2 Fe N2 O2
• Calculated formula: C26 H18 Cl2 Fe N2 O2
• SMILES: [Fe]12345678([c]9(C#CC(=O)N(C(=O)Nc%10ccc(Cl)cc%10)c%10ccc(Cl)cc%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: One pot synthesis of maleimide and hydantoin by Fe(CO)(5) catalyzed [2 + 2 + 1] co-cyclization of acetylene, isocyanate and CO.
• Authors of publication: Mathur, Pradeep; Joshi, Raj Kumar; Rai, Dhirendra Kumar; Jha, Badrinath; Mobin, Shaikh M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 16
• Pages of publication: 5045 - 5054
• a: 25.812 ± 0.014 Å
• b: 8.801 ± 0.005 Å
• c: 21.62 ± 0.01 Å
• α: 90°
• β: 109.16 ± 0.06°
• γ: 90°
• Cell volume: 4639 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1566
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.0505
• Goodness-of-fit parameter for all reflections included in the refinement: 0.629
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No