Information card for entry 2009127

Structure parameters

• Chemical name: Bis(1-dimethylaminomethyl-8-dimethylammoniomethylnaphthalene) 3,4-dioxocyclobut-1-ene-1,2-diolate dihydrate
• Formula: C36 H50 N4 O6
• Calculated formula: C36 H50 N4 O6
• Title of publication: 1,8-Bis(dimethylaminomethyl)naphthalene bis(squaric acid) dihydrate
• Authors of publication: Bouma, Barend; Kooijman, Huub; Kroon, Jan; Grech, Eugeniusz; Brzezinski, Bogumił
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1824 - 1826
• a: 10.361 ± 0.006 Å
• b: 8.144 ± 0.004 Å
• c: 20.158 ± 0.003 Å
• α: 90°
• β: 101.299 ± 0.008°
• γ: 90°
• Cell volume: 1668 ± 1.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0787
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes