Information card for entry 2005724

Structure parameters

• Chemical name: 9,10-bis(1-pyridylmethyl)anthracene dichloride dimethanol water solvate
• Formula: C28 H32 Cl2 N2 O3
• Calculated formula: C28 H32 Cl2 N2 O3
• SMILES: [Cl-].[Cl-].OC.OC.O.[n+]1(Cc2c3ccccc3c(c3ccccc23)C[n+]2ccccc2)ccccc1
• Title of publication: 9,10-Bis(1-pyridiniomethyl)anthracene Dichloride‒Methanol‒Water (1/2/1)
• Authors of publication: Bryan, J. C.; Gakh, A. A.; Sachleben, R. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3091 - 3093
• a: 10.659 ± 0.005 Å
• b: 15.827 ± 0.006 Å
• c: 17.315 ± 0.003 Å
• α: 65.22 ± 0.02°
• β: 81.6 ± 0.02°
• γ: 81.69 ± 0.03°
• Cell volume: 2612.3 ± 1.7 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.118
• Weighted residual factors for significantly intense reflections: 0.101
• Goodness-of-fit parameter for all reflections: 1.01
• Goodness-of-fit parameter for significantly intense reflections: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No