Information card for entry 4316765

Structure parameters

• Formula: C34 H20 Fe N18
• Calculated formula: C33.99 H20 Fe N18
• Title of publication: Cyanocarbanion-Based Spin-Crossover Materials: Photocrystallographic and Photomagnetic Studies of a New Iron(II) Neutral Chain
• Authors of publication: Gaelle Dupouy; Smail Triki; Mathieu Marchivie; Nathalie Cosquer; Carlos J. Gómez-García; Sébastien Pillet; El-Eulmi Bendeif; Claude Lecomte; Saket Asthana; Jean-François Létard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 9358 - 9368
• a: 11.3894 ± 0.0008 Å
• b: 12.1165 ± 0.0004 Å
• c: 11.8384 ± 0.0004 Å
• α: 90°
• β: 92.832 ± 0.004°
• γ: 90°
• Cell volume: 1631.7 ± 0.14 ų
• Cell temperature: 10 ± 2 K
• Ambient diffraction temperature: 10 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No