Information card for entry 7021828

Structure parameters

• Formula: C45 H57 B Fe K N O6
• Calculated formula: C45 H57 B Fe K N O6
• SMILES: [Fe]12345678([cH]9[c]%101[c]2([cH]3[cH]49)cccc%10[B](C#[N][K]12349[O]%10CC[O]1CC[O]2CC[O]3CC[O]4CC[O]9CC%10)(c1c(C)cc(C)cc1C)c1c(C)cc(cc1C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: A molecular 'traffic light': highly selective cyanide sensing in aqueous media by a CpFe(indenyl)-functionalized borane.
• Authors of publication: Tirfoin, Remi; Aldridge, Simon
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 36
• Pages of publication: 12836 - 12839
• a: 11.8009 ± 0.0001 Å
• b: 12.7025 ± 0.0001 Å
• c: 14.5226 ± 0.0002 Å
• α: 76.3891 ± 0.0005°
• β: 84.0128 ± 0.0005°
• γ: 82.2242 ± 0.0006°
• Cell volume: 2090.42 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No