Information card for entry 2105122

Structure parameters

• Formula: C22 H32 N6 O12 S2
• Calculated formula: C22 H32 N6 O12 S2
• SMILES: C(=O)(C1=C(CS[C@@H]2[C@@H](C(=O)N12)NC(=O)C(=N\OC(C)(C)C(=O)O)/c1nc(N)sc1)C[n+]1ccccc1)[O-].O.O.O.O.O
• Title of publication: Invariom modeling of ceftazidime pentahydrate: molecular properties from a 200 second synchrotron microcrystal experiment
• Authors of publication: Schürmann, C. J.; Pröpper, K.; Wagner, T.; Dittrich, B.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: 313 - 317
• a: 8.9716 ± 0.0005 Å
• b: 10.3943 ± 0.0007 Å
• c: 31.5444 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2941.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.5191
• Diffraction radiation wavelength: 0.65 Å
• Diffraction radiation type: monochromatedsynchrotronradiation
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes