Information card for entry 7217200

Structure parameters

• Formula: C10 H12 N2
• Calculated formula: C10 H12 N2
• SMILES: c1[nH]c(CCc2ccc[nH]2)cc1
• Title of publication: 1D water chain stabilized by meso-expanded calix[4]pyrrole
• Authors of publication: Sathish Kumar, B.; Panda, Pradeepta K.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 37
• Pages of publication: 8669
• a: 5.2963 ± 0.001 Å
• b: 7.4802 ± 0.0014 Å
• c: 11.401 ± 0.002 Å
• α: 90°
• β: 99.512 ± 0.003°
• γ: 90°
• Cell volume: 445.47 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.1278
• Residual factor for significantly intense reflections: 0.1198
• Weighted residual factors for significantly intense reflections: 0.346
• Weighted residual factors for all reflections included in the refinement: 0.3593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.581
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No