Information card for entry 7201103

Structure parameters

• Formula: C18 H24 B3 F12 Fe N10 Na
• Calculated formula: C18 H24 B3 F12 Fe N10 Na
• SMILES: [B](F)(F)(F)[F-].N12CC[N]3=Cc4[n](cc[nH]4)[Fe]453([N](=Cc3[n]4cc[nH]3)CC1)[N](=Cc1[n]5cc[nH]1)CC2.[F-][B](F)(F)F.[F-][B](F)(F)F.[Na+]
• Title of publication: Supramolecular assemblies prepared from an iron(II) tripodal complex, tetrafluoroborate, and alkali metal cations. The effect of cation size on coordination number, anion disorder and hydrogen bonding
• Authors of publication: Alvarado, Luigi; Brewer, Cynthia; Brewer, Greg; Butcher, Ray J.; Straka, Alison; Viragh, Carol
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2297
• a: 13.1987 ± 0.0002 Å
• b: 13.1987 ± 0.0002 Å
• c: 9.247 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1395.06 ± 0.03 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.2068
• Weighted residual factors for all reflections included in the refinement: 0.2332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No