Information card for entry 7043510

Structure parameters

• Formula: C32 H25 N5 O2
• Calculated formula: C32 H25 N5 O2
• SMILES: c1ccn(c2cc(cc(n2)n2cccn2)C(=O)OCCCCc2ccc3ccc4cccc5ccc2c3c45)n1
• Title of publication: Spacer type mediated tunable spin crossover (SCO) characteristics of pyrene decorated 2, 6-bis(pyrazol-1-yl)pyridine (bpp) based Fe(II) molecular spintronic modules
• Authors of publication: Kuppusamy, Senthil kumar; Salitros, Ivan; Moreno Pineda, Eufemio; Ruben, Mario
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 8.1528 ± 0.0003 Å
• b: 11.4097 ± 0.0004 Å
• c: 13.9181 ± 0.0004 Å
• α: 92.34 ± 0.002°
• β: 90.367 ± 0.002°
• γ: 106.72 ± 0.002°
• Cell volume: 1238.68 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No