Information card for entry 7045877

Structure parameters

• Formula: C27 H36 Cl2 Fe N24 O8
• Calculated formula: C27 H36 Cl2 Fe N24 O8
• Title of publication: Cooperativity in spin crossover materials as ligand's responsibility - investigations of the Fe(ii) - 1,3-bis((1H-tetrazol-1-yl)methyl)bicyclo[1.1.1]pentane system.
• Authors of publication: Knoll, Christian; Müller, Danny; Seifried, Marco; Giester, Gerald; Welch, Jan M.; Artner, Werner; Hradil, Klaudia; Reissner, Michael; Weinberger, Peter
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 16
• Pages of publication: 5553 - 5557
• a: 11.2861 ± 0.0003 Å
• b: 11.2861 ± 0.0003 Å
• c: 19.6585 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2168.55 ± 0.11 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 6
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No