Information card for entry 7018398

Structure parameters

• Formula: C26 H18 Cl2 Fe N2 O2
• Calculated formula: C26 H18 Cl2 Fe N2 O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C=C1\N(C(=O)N(C1=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1)[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: 6.0511 ± 0.001 Å
• b: 10.2131 ± 0.0018 Å
• c: 17.919 ± 0.003 Å
• α: 90°
• β: 94.693 ± 0.014°
• γ: 90°
• Cell volume: 1103.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No