Information card for entry 2010759

Structure parameters

• Common name: Pyrazolo[1,5-a]pyridine
• Chemical name: 2-[(4-Bromophenyl)-4-cyano-5-ferrocenylpyrazolo[1,5-a]pyridin-7yl] acetonitrile
• Formula: C26 H17 Br Fe N4
• Calculated formula: C26 H17 Br Fe N4
• SMILES: Brc1ccc(c2nn3c(cc(c(c3c2)C#N)[c]23[Fe]([cH]24)([cH]32)([cH]23)([cH]34)([cH]23)([cH]24)([cH]32)([cH]23)[cH]34)CC#N)cc1
• Title of publication: A highly functionalized ferrocenylpyrazolo[2,3-<i>a</i>]pyridine
• Authors of publication: Sarkhel, Sanjay; Srivastava, Prativa; Ram, Vishnu J.; Maulik, Prakas R.; Broder, Charlotte K.; Howard, Judith A. K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 3
• Pages of publication: e88 - e89
• a: 7.9608 ± 0.0001 Å
• b: 10.6844 ± 0.0001 Å
• c: 12.8215 ± 0.0003 Å
• α: 93.577 ± 0.001°
• β: 97.737 ± 0.001°
• γ: 99.046 ± 0.001°
• Cell volume: 1063.28 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.14
• Weighted residual factors for significantly intense reflections: 0.106
• Goodness-of-fit parameter for all reflections: 1.028
• Goodness-of-fit parameter for significantly intense reflections: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No