Information card for entry 7218583

Structure parameters

• Formula: C64 H82 N12 O18 Zn2
• Calculated formula: C42.25 H26 N4.75 O10.75 Zn2
• Title of publication: Structure-directing factors when introducing hydrogen bond functionality to metal‒organic frameworks
• Authors of publication: Forgan, Ross S.; Marshall, Ross J.; Struckmann, Mona; Bleine, Aurore B.; Long, De-Liang; Bernini, María C.; Fairen-Jimenez, David
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 2
• Pages of publication: 299
• a: 19.722 ± 0.0005 Å
• b: 28.0588 ± 0.0006 Å
• c: 28.0835 ± 0.0004 Å
• α: 90°
• β: 94.423 ± 0.002°
• γ: 90°
• Cell volume: 15494.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1393
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.248
• Weighted residual factors for all reflections included in the refinement: 0.2952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No