Information card for entry 7201696

Structure parameters

• Formula: C21 H17 N3 O9
• Calculated formula: C21 H17 N3 O9
• 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: 4.9452 ± 0.0001 Å
• b: 32.404 ± 0.0008 Å
• c: 12.472 ± 0.0004 Å
• α: 90°
• β: 95.869 ± 0.003°
• γ: 90°
• Cell volume: 1988.09 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No