Information card for entry 1515862

Structure parameters

• Formula: C13 H44 Cu N6 O13 S2
• Calculated formula: C12.5 H32 Cu N6 O10.5 S2
• Title of publication: Following the self assembly of supramolecular MOFs using X-ray crystallography and cryospray mass spectrometry
• Authors of publication: Seeber, Georg; Cooper, Geoffrey J. T.; Newton, Graham N.; Rosnes, Mali H.; Long, De-Liang; Kariuki, Benson M.; Kögerler, Paul; Cronin, Leroy
• Journal of publication: Chemical Science
• Year of publication: 2010
• Journal volume: 1
• Journal issue: 1
• Pages of publication: 62
• a: 28.3688 ± 0.0003 Å
• b: 28.3688 ± 0.0003 Å
• c: 12.3891 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8634.8 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.1324
• Residual factor for significantly intense reflections: 0.0909
• Weighted residual factors for significantly intense reflections: 0.2439
• Weighted residual factors for all reflections included in the refinement: 0.2694
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No