Information card for entry 1552238

Structure parameters

• Chemical name: 5-Chloro-2-ferrocenylbenzo[<i>d</i>]oxazole
• Formula: C17 H12 Cl Fe N O
• Calculated formula: C17 H12 Cl Fe N O
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]1(c1nc6c(ccc(c6)Cl)o1)[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: 5-Chloro-2-ferrocenylbenzo[<i>d</i>]oxazole
• Authors of publication: Sánchez-García, Jessica J.; Flores-Alamo, Marcos; Martínez-Falcón, Ezequiel; Klimova, Elena I.
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 8
• Pages of publication: x191096
• a: 5.7854 ± 0.0007 Å
• b: 9.2974 ± 0.0011 Å
• c: 12.6443 ± 0.0012 Å
• α: 90°
• β: 94.217 ± 0.01°
• γ: 90°
• Cell volume: 678.29 ± 0.13 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes