Information card for entry 1505107

Structure parameters

• Formula: C14 H18 O7
• Calculated formula: C14 H18 O7
• SMILES: c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O.OCCCCC
• Title of publication: Crystal Engineering in Two Dimensions: An Approach to Molecular Nanopatterning
• Authors of publication: Nath, K.G.; Ivasenko, O.; MacLeod, J.M.; Miwa, J.A.; Wuest, J.D.; Nanci, A.; Perepichka, D.F.; Rosei, F.
• Journal of publication: Journal of Physical Chemistry C
• Year of publication: 2007
• Journal volume: 111
• Journal issue: 45
• Pages of publication: 16996
• a: 8.2498 ± 0.0004 Å
• b: 8.4731 ± 0.0003 Å
• c: 11.977 ± 0.0005 Å
• α: 94.3739 ± 0.0016°
• β: 104.872 ± 0.0019°
• γ: 110.386 ± 0.002°
• Cell volume: 745.69 ± 0.06 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No