Information card for entry 4339705

Structure parameters

• Formula: C14 H10 Fe N2
• Calculated formula: C14 H10 Fe N2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=C\C#N)\C#N)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 11.132 ± 0.004 Å
• b: 7.671 ± 0.005 Å
• c: 13.498 ± 0.007 Å
• α: 90°
• β: 92.43 ± 0.04°
• γ: 90°
• Cell volume: 1151.6 ± 1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections: 0.1373
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No