Information card for entry 7226538

Structure parameters

• Chemical name: compound 1
• Formula: C95 H74 B2 Cl6 Fe N16
• Calculated formula: C95 H70 B2 Cl6 Fe N16
• Title of publication: From six-coordinate to eight-coordinate iron(ii) complexes with pyridyltriazolo-pyridine frameworks
• Authors of publication: Adam, Rosa; Ballesteros-Garrido, Rafael; Ferrer, Sacramento; Abarca, Belén; Ballesteros, Rafael; Real, José Antonio; Muñoz, M. Carmen
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 41
• Pages of publication: 7950
• a: 14.095 ± 0.0005 Å
• b: 15.667 ± 0.0005 Å
• c: 21.182 ± 0.0008 Å
• α: 86.503 ± 0.003°
• β: 76.211 ± 0.003°
• γ: 69.422 ± 0.003°
• Cell volume: 4251.6 ± 0.3 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 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: 0.1551
• Residual factor for significantly intense reflections: 0.0909
• Weighted residual factors for significantly intense reflections: 0.2557
• Weighted residual factors for all reflections included in the refinement: 0.3255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No