Information card for entry 7113970

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: 10.2837 ± 0.001 Å
• b: 12.1048 ± 0.0012 Å
• c: 12.7112 ± 0.0013 Å
• α: 74.721 ± 0.001°
• β: 76.586 ± 0.002°
• γ: 88.227 ± 0.002°
• Cell volume: 1484 ± 0.3 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 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: 0.0311
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No