Information card for entry 4026124

Structure parameters

• Formula: C27 H42 Cl3 N2 O10 P2 S
• Calculated formula: C26 H43 Cl3 N2 O10 P2
• SMILES: P(=O)(O)([O-])O.P(=O)([O-])(O)O.c1(ccc2c(C[NH2+]CCCCCC[NH2+]Cc3cc(ccc3OCCCO2)C)c1)C.C(Cl)(Cl)Cl
• Title of publication: Initial Structural Studies of Charged Receptors That Bind to Inorganic Phosphate Anion and to an Anionic Phospholipid Found in Bacterial Membranes
• Authors of publication: Manjula B. Koralegedara; Hong W. Aw; Dennis H. Burns
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1930 - 1933
• a: 30.78 ± 0.003 Å
• b: 12.9394 ± 0.0013 Å
• c: 23.09 ± 0.004 Å
• α: 90°
• β: 130.712 ± 0.005°
• γ: 90°
• Cell volume: 6970.7 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1557
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.1878
• Weighted residual factors for all reflections included in the refinement: 0.2482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No