Information card for entry 2211413

Structure parameters

• Chemical name: Bis{N-[(Z)-4-(3-methyl-5-oxo-1-phenyl-1H-pyrazol-4- ylidene)(phenyl)methyl]naphthylamido-κ^2^N,O}iron(II)
• Formula: C54 H40 Fe N6 O2
• Calculated formula: C54 H40 Fe N6 O2
• SMILES: [Fe]12([N](c3c4ccccc4ccc3)=C(c3ccccc3)c3c(C)nn(c3O2)c2ccccc2)[N](c2cccc3ccccc23)=C(c2ccccc2)c2c(n(c3ccccc3)nc2C)O1
• Title of publication: Bis{<i>N</i>-[(<i>Z</i>)-4-(3-methyl-5-oxo-1-phenyl-1<i>H</i>-pyrazol-4-ylidene)(phenyl)methyl]naphthylamido-κ^2^<i>N</i>,<i>O</i>}iron(II)
• Authors of publication: Ma, Rong-Ming; Sun, Shao-Fa; Bao, Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m3170 - m3171
• a: 13.1106 ± 0.0009 Å
• b: 19.6822 ± 0.0013 Å
• c: 16.8314 ± 0.0011 Å
• α: 90°
• β: 96.627 ± 0.002°
• γ: 90°
• Cell volume: 4314.2 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• 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: 0.1452
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 0.817
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes