Information card for entry 7220828

Structure parameters

• Formula: C6 H12 Br Fe0.5 N12 O3
• Calculated formula: C6 H12 Br Fe0.5 N12 O3
• Title of publication: A series of multi-dimensional metal‒organic frameworks with trans-4,4′-azo-1,2,4-triazole: polymorphism, guest induced single-crystal-to-single-crystal transformation and solvatochromism
• Authors of publication: Ding, Bin; Wang, You You; Liu, Shi Xin; Wu, Xiang Xia; Zhu, Zhao Zhou; Huo, Jian Zhong; Liu, Yuan Yuan
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 29
• Pages of publication: 5396
• a: 7.3937 ± 0.0008 Å
• b: 8.198 ± 0.0009 Å
• c: 12.7674 ± 0.0014 Å
• α: 76.242 ± 0.002°
• β: 74.662 ± 0.002°
• γ: 86.512 ± 0.002°
• Cell volume: 724.9 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0389
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No