Information card for entry 7053774

Structure parameters

• Formula: C54 H53 F12 Fe N7 O8 P2
• Calculated formula: C54 H53 F12 Fe N7 O8 P2
• Title of publication: Conformationally-locked metallomacrocycles—prototypes for a novel type of axial chirality
• Authors of publication: Chow, Hoi Shan; Constable, Edwin C.; Frantz, Richard; Housecroft, Catherine E.; Lacour, Jérôme; Neuburger, Markus; Rappoport, Dmitrij; Schaffner, Silvia
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 2
• Pages of publication: 376
• a: 18.2659 ± 0.0001 Å
• b: 14.8059 ± 0.0001 Å
• c: 20.5792 ± 0.0002 Å
• α: 90°
• β: 92.9257 ± 0.0005°
• γ: 90°
• Cell volume: 5558.25 ± 0.07 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.069
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No