Information card for entry 7240959

Structure parameters

• Formula: C26 H36 Cl Fe N6 O4 Se2
• Calculated formula: C26 H36 Cl Fe N6 O4 Se2
• Title of publication: A theoretical insight into non-covalent supramolecular interactions in the solid state structures of two octahedral iron(III)complexes
• Authors of publication: Basak, Tanmoy; Frontera, Antonio; Chattopadhyay, Shouvik
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 24.0615 ± 0.0008 Å
• b: 14.0088 ± 0.0008 Å
• c: 10.0527 ± 0.0005 Å
• α: 90°
• β: 100.996 ± 0.004°
• γ: 90°
• Cell volume: 3326.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.2095
• Weighted residual factors for all reflections included in the refinement: 0.2214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No