Information card for entry 7022940

Structure parameters

• Formula: C25 H18 N6 O2
• Calculated formula: C25 H18 N6 O2
• SMILES: O(c1nc(N(c2ncccc2)c2ncccc2)nc(Oc2ccccc2)n1)c1ccccc1
• Title of publication: Influence of supramolecular bonding contacts on the spin crossover behaviour of iron(II) complexes from 2,2'-dipyridylamino/s-triazine ligands.
• Authors of publication: Wannarit, Nanthawat; Roubeau, Olivier; Youngme, Sujittra; Teat, Simon J.; Gamez, Patrick
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 7120 - 7130
• a: 10.84 ± 0.002 Å
• b: 11.894 ± 0.002 Å
• c: 18.623 ± 0.003 Å
• α: 100.603 ± 0.002°
• β: 105.797 ± 0.002°
• γ: 104.495 ± 0.002°
• Cell volume: 2153.4 ± 0.6 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 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: 0.0715
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No