Information card for entry 4333296

Structure parameters

• Formula: C13 H10 Fe I N
• Calculated formula: C13 H10 Fe I N
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C(=C\C#N)\I)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Preparation, characterization, molecular and electronic structures, TDDFT, and TDDFT/PCM study of the solvatochromism in cyanovinylferrocenes.
• Authors of publication: Nemykin, Victor N.; Makarova, Elena A.; Grosland, Jeffrey O.; Hadt, Ryan G.; Koposov, Alexey Y.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 23
• Pages of publication: 9591 - 9601
• a: 6.0283 ± 0.0012 Å
• b: 9.938 ± 0.002 Å
• c: 20.078 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1202.9 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No