Information card for entry 4084108

Structure parameters

• Formula: C5 H5 N5
• Calculated formula: C5 H5 N5
• SMILES: n1ncn(n2cncc2)c1
• Title of publication: Coordination Chemistry of Bidentate Bis(NHC) Ligands with Two Different NHC Donors
• Authors of publication: Schick, Sabrina; Pape, Tania; Hahn, F. Ekkehardt
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 15
• Pages of publication: 4035
• a: 9.957 ± 0.002 Å
• b: 7.1259 ± 0.0016 Å
• c: 8.8994 ± 0.0018 Å
• α: 90°
• β: 101.318 ± 0.014°
• γ: 90°
• Cell volume: 619.2 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0637
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No