Information card for entry 7105498

Structure parameters

• Formula: C34 H24 Fe N14 S2
• Calculated formula: C34 H24 Fe N14 S2
• SMILES: c1cccc2c3[n](nc(c4ccccn4)n3n3cccc3)[Fe]3([n]12)(N=C=S)([n]1ccccc1c1[n]3nc(c2ccccn2)n1n1cccc1)N=C=S
• Title of publication: Spin crossover in co-crystallised 2 ∶ 1 cis∶trans [FeII(pldpt)2(NCS)2] occurs only in ⅓ of the iron centres
• Authors of publication: Kitchen, Jonathan A.; Jameson, Guy N. L.; Tallon, Jeffery L.; Brooker, Sally
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 18
• Pages of publication: 3200 - 3202
• a: 9.0442 ± 0.0005 Å
• b: 9.3305 ± 0.0004 Å
• c: 10.5023 ± 0.0005 Å
• α: 101.242 ± 0.002°
• β: 98.868 ± 0.002°
• γ: 90.785 ± 0.002°
• Cell volume: 857.98 ± 0.07 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 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: 0.0492
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No