Information card for entry 7202517

Structure parameters

• Formula: C27 H23 Fe N3 O2
• Calculated formula: C27 H23 Fe N3 O2
• SMILES: [Fe]12345678([cH]9[c]4([cH]3[cH]2[cH]19)c1ccncc1)[cH]1[cH]5[cH]6[cH]7[c]81c1ccncc1.c1cccc(N)c1C(=O)O
• Title of publication: Making crystals from crystals: three solvent-free routes to the hydrogen bonded co-crystal between 1,1?-di-pyridyl-ferrocene and anthranilic acid
• Authors of publication: Braga, Dario; Giaffreda, Stefano Luca; Rubini, Katia; Grepioni, Fabrizia; Chierotti, Michele R.; Gobetto, Roberto
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 39
• a: 9.565 ± 0.009 Å
• b: 9.897 ± 0.004 Å
• c: 13.201 ± 0.004 Å
• α: 99.77 ± 0.03°
• β: 94.17 ± 0.04°
• γ: 115.74 ± 0.07°
• Cell volume: 1094.2 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1127
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2221
• Weighted residual factors for all reflections included in the refinement: 0.2491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No