Information card for entry 7025326

Structure parameters

• Formula: C23 H17 N5 O2
• Calculated formula: C23 H17 N5 O2
• SMILES: Oc1ccccc1c1n[nH]c(c1)c1nc(ccc1)c1[nH]nc(c1)c1ccccc1O
• Title of publication: Synthesis of a novel heptacoordinated Fe(iii) dinuclear complex: experimental and theoretical study of the magnetic properties
• Authors of publication: Craig, Gavin A.; Barrios, Leoní A.; Costa, José Sánchez; Roubeau, Olivier; Ruiz, Eliseo; Teat, Simon J.; Wilson, Chick C.; Thomas, Lynne; Aromí, Guillem
• Journal of publication: Dalton Transactions
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 20
• Pages of publication: 4874
• a: 13.173 ± 0.002 Å
• b: 13.384 ± 0.002 Å
• c: 11.211 ± 0.002 Å
• α: 90°
• β: 110.931 ± 0.002°
• γ: 90°
• Cell volume: 1846.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0655
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No