Information card for entry 7234352

Structure parameters

• Formula: C29.5 H31.5 B2 Fe N10
• Calculated formula: C26 H28 B2 Fe N10
• SMILES: [Fe]123([n]4ccc(c5ccc6c(cc[n]1c6c45)C)C)([n]1n([BH2][n]4[n]2ccc4)ccc1)[n]1n([BH2]n2[n]3ccc2)ccc1
• Title of publication: Vacuum-evaporable spin-crossover complexes: physicochemical properties in the crystalline bulk and in thin films deposited from the gas phase
• Authors of publication: H. Naggert; J. Rudnik; L. Kipgen; M. Bernien; F. Nickel; L. M. Arruda; W. Kuch; C. Nather; F. Tuczek
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 7870 - 7877
• a: 11.5171 ± 0.0006 Å
• b: 12.3371 ± 0.0007 Å
• c: 12.7977 ± 0.0007 Å
• α: 79.224 ± 0.004°
• β: 69.756 ± 0.004°
• γ: 63.512 ± 0.004°
• Cell volume: 1525.82 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No