Information card for entry 7020535

Structure parameters

• Formula: C11 H11 N3 O
• Calculated formula: C11 H11 N3 O
• SMILES: O(c1ccc(/N=C/c2ncc[nH]2)cc1)C
• Title of publication: Thermally and photo-induced spin crossover behaviour in an Fe(ii) imidazolylimine complex: [FeL(3)](ClO(4))(2).
• Authors of publication: Thompson, John R.; Archer, Rosanna J.; Hawes, Chris S.; Ferguson, Alan; Wattiaux, Alain; Mathonière, Corine; Clérac, Rodolphe; Kruger, Paul E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 41
• Pages of publication: 12720 - 12725
• a: 5.083 ± 0.0002 Å
• b: 8.1957 ± 0.0004 Å
• c: 24.4759 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1019.64 ± 0.08 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No