Information card for entry 1545007

Structure parameters

• Formula: C52 H96 Cl2 Mg N4 O30
• Calculated formula: C52 H60 Cl2 Mg N4 O30
• Title of publication: Thermal annealing behaviour and gel to crystal transition of a low molecular weight hydrogelator.
• Authors of publication: Barker, Emily C.; Martin, Adam D.; Garvey, Christopher J.; Goh, Ching Yong; Jones, Franca; Mocerino, Mauro; Skelton, Brian W.; Ogden, Mark I.; Becker, Thomas
• Journal of publication: Soft matter
• Year of publication: 2017
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1006 - 1011
• a: 14.1242 ± 0.0001 Å
• b: 14.1242 ± 0.0001 Å
• c: 16.617 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3314.98 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 75
• Hermann-Mauguin space group symbol: P 4
• Hall space group symbol: P 4
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.2396
• Weighted residual factors for all reflections included in the refinement: 0.2406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No