Information card for entry 7024062

Structure parameters

• Formula: C21 H32 Br2 Fe N4
• Calculated formula: C21 H32 Br2 Fe N4
• SMILES: [Fe]1(Br)(Br)[n]2c(=CNC(C)(C)C)ccc2C(C)(C)c2[n]1c(cc2)=CNC(C)(C)C
• Title of publication: Tautomerisation and hydrogen-bonding interactions in four-coordinate metal halide and azide complexes of N-donor-extended dipyrromethanes.
• Authors of publication: Reid, Stuart D.; Wilson, Claire; Blake, Alexander J.; Love, Jason B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 418 - 425
• a: 8.917 ± 0.0008 Å
• b: 9.412 ± 0.0009 Å
• c: 14.4922 ± 0.0014 Å
• α: 99.138 ± 0.002°
• β: 96.256 ± 0.002°
• γ: 92.283 ± 0.002°
• Cell volume: 1191.67 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No