Information card for entry 4333297

Structure parameters

• Formula: C13 H10 Fe I N
• Calculated formula: C13 H10 Fe I N
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)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: 7.7228 ± 0.0013 Å
• b: 11.8209 ± 0.0017 Å
• c: 13.2023 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1205.2 ± 0.3 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: 0.0541
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections: 0.1147
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No