Information card for entry 7710440

Structure parameters

• Chemical name: 1_100
• Formula: C46 H38 Fe3 N18 O4 Pt3
• Calculated formula: C46 H38 Fe3 N18 O4 Pt3
• Title of publication: Co-existence of five- and six-coordinate iron(ii) species captured in a geometrically strained spin-crossover Hofmann framework
• Authors of publication: Xu, Luonan; Xie, Zixi; Zenere, Katrina A.; Clegg, Jack K.; Kenny, Elise; Rijs, Nicole J.; Jameson, Guy N. L.; Kepert, Cameron J.; Powell, Benjamin J.; Neville, Suzanne M.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 7.313 ± 0.0004 Å
• b: 13.2786 ± 0.0008 Å
• c: 14.406 ± 0.0008 Å
• α: 96.397 ± 0.002°
• β: 103.288 ± 0.002°
• γ: 103.5 ± 0.002°
• Cell volume: 1303.55 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No