Information card for entry 8102445

Structure parameters

• Chemical name: 2-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydronaphthalene- 1,3-dicarbonitrile, C~18~H~14~Br~1~N~3~
• Formula: C18 H14 Br N3
• Calculated formula: C18 H14 Br N3
• SMILES: Brc1ccc(cc1)c1c(C#N)c(c(C#N)c2CCCCc12)N
• Title of publication: Crystal structure of 2-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile, C18H14BrN3
• Authors of publication: Zhen Jia
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 3
• Pages of publication: 435
• a: 12.84 ± 0.003 Å
• b: 7.5329 ± 0.0017 Å
• c: 16.373 ± 0.004 Å
• α: 90°
• β: 96.907 ± 0.004°
• γ: 90°
• Cell volume: 1572.1 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No