Information card for entry 7201697

Structure parameters

• Formula: C20 H16 N2 O9 S
• Calculated formula: C20 H16 N2 O9 S
• Title of publication: Solvent induced symmetry non-equivalence in the crystal lattice of 7-carboxymethyl-1,3,6,8-tetraoxo-3,6,7,8-tetrahydro-1H-benzo[lmn][3,8]phenathrolin-2-yl) acetic acid
• Authors of publication: Baruah, Jubaraj B.; Karmakar, Anirban; Barooah, Nilotpal
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 151
• a: 5.0358 ± 0.0004 Å
• b: 31.895 ± 0.003 Å
• c: 6.6096 ± 0.0006 Å
• α: 90°
• β: 105.033 ± 0.004°
• γ: 90°
• Cell volume: 1025.28 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1554
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.2664
• Weighted residual factors for all reflections included in the refinement: 0.321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No