Information card for entry 1574406

Structure parameters

• Chemical name: (1S,2S)-2-(Ferrocenyl)cyclopropane-1-carbonitrile
• Formula: C14 H13 Fe N
• Calculated formula: C14 H13 Fe N
• SMILES: [Fe]12345678([c]9([cH]2[cH]1[cH]7[cH]69)[C@H]1C[C@@H]1C#N)[cH]1[cH]3[cH]4[cH]8[cH]51
• Title of publication: Chiral iron porphyrin (+)-D4-(por)FeCl catalyzes highly enantioselective cyclopropanation of alkenes using in situ generated diazoacetonitrile with up to 35 000 product turnover
• Authors of publication: Tan, Hao-Chong; Shing, Ka-Pan; Wang, Hua-Hua; Liu, Yungen; Che, Chi-Ming
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 7191 - 7202
• a: 10.4077 ± 0.001 Å
• b: 7.4147 ± 0.0008 Å
• c: 14.8363 ± 0.0016 Å
• α: 90°
• β: 92.504 ± 0.004°
• γ: 90°
• Cell volume: 1143.8 ± 0.2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No