Information card for entry 2105617

Structure parameters

• Chemical name: 4,5-dihydronaphto[1,2-d]-1H,3-methylpyrazole hemihydrochloride
• Formula: C24 H25 Cl N4
• Calculated formula: C24 H25 Cl N4
• SMILES: [Cl-].[nH]1[nH+]c2c(c1C)CCc1c2cccc1.[nH]1nc(c2c1c1c(CC2)cccc1)C
• Title of publication: Self-assembly of N<i>H</i>-pyrazoles <i>via</i> intermolecular N—H···N hydrogen bonds
• Authors of publication: Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Fernàndez-Castaño, Cristina
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 985 - 993
• a: 8.19 ± 0.001 Å
• b: 14.463 ± 0.002 Å
• c: 18.115 ± 0.003 Å
• α: 90°
• β: 96.2 ± 0.01°
• γ: 90°
• Cell volume: 2133.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1537
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No