Information card for entry 4512301

Structure parameters

• Formula: C88 H70 Br4 I2 N11 Na O5
• Calculated formula: C88 H70 Br4 I2 N11 Na O5
• SMILES: C1=Cc2ccccc2N(c2c1cccc2)C(=[O][Na]([O]=C(N)N1c2c(C=Cc3c1cccc3)cccc2)([O]=C(N)N1c2c(C=Cc3c1cccc3)cccc2)([O]=C(N)N1c2c(C=Cc3c1cccc3)cccc2)[O]=C(N)N1c2ccccc2C=Cc2c1cccc2)N.[I-](Br)Br.[I-](Br)Br.c12ccccc1cc1c(cccc1)[nH+]2
• Title of publication: Ionic Cocrystals of Pharmaceutical Compounds: Sodium Complexes of Carbamazepine
• Authors of publication: Buist, Amanda R.; Kennedy, Alan R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 6508
• a: 10.2171 ± 0.0005 Å
• b: 14.4369 ± 0.0006 Å
• c: 27.5476 ± 0.0012 Å
• α: 91.841 ± 0.003°
• β: 96.689 ± 0.004°
• γ: 90.972 ± 0.004°
• Cell volume: 4032.7 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.145
• Residual factor for significantly intense reflections: 0.0847
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.2027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No