Information card for entry 7015147

Structure parameters

• Formula: C18 H36 Cl Fe N8 O7 S2
• Calculated formula: C18 H36 Cl Fe N8 O7 S2
• SMILES: C1(=N[N]2=C(C(C)=[N]([Fe]342([N](=C(C(C)=[N]3O)C)N=C(N2CCOCC2)S4)S1)O)C)N1CCOCC1.O.O.O.[Cl-]
• Title of publication: A supramolecular spin crossover Fe(III) complex and its Cr(III) isomer: stabilization of water-chloride cluster within supramolecular host.
• Authors of publication: Saha, Rajat; Biswas, Susobhan; Steele, Ian M.; Dey, Kamalendu; Mostafa, Golam
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 13
• Pages of publication: 3166 - 3175
• a: 15.37 ± 0.004 Å
• b: 22.703 ± 0.005 Å
• c: 7.9312 ± 0.0019 Å
• α: 90°
• β: 97.217 ± 0.004°
• γ: 90°
• Cell volume: 2745.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0619
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No