Information card for entry 7113972

Structure parameters

• Common name: 1
• Formula: C53 H58 Cd2 N7 O19
• Calculated formula: C53 H58 Cd2 N7 O19
• Title of publication: A combined stretching-tilting mechanism produces negative, zero and positive linear thermal expansion in a semi-flexible Cd(II)-MOF
• Authors of publication: Prem Lama; Raj Kumar Das; Vincent J. Smith; Leonard J. Barbour
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 6464
• a: 10.2731 ± 0.0006 Å
• b: 12.1111 ± 0.0007 Å
• c: 12.4854 ± 0.0007 Å
• α: 75.519 ± 0.001°
• β: 76.822 ± 0.001°
• γ: 88.265 ± 0.001°
• Cell volume: 1463.87 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No