Information card for entry 7040793

Structure parameters

• Common name: no
• Chemical name: (indigo-O,O)chloro(pentamethylcyclopentadienyl)chromium
• Formula: C26 H25 Cl Cr N2 O2
• Calculated formula: C26 H25 Cl Cr N2 O2
• SMILES: [Cr]12345(Cl)([c]6([c]4([c]3([c]2([c]16C)C)C)C)C)Oc1c([nH]c2c1cccc2)c1[nH]c2c(c1O5)cccc2
• Title of publication: cis-Conformation of indigo in the coordination complex (indigo-O,O)(Cp*Cr(II)Cl).
• Authors of publication: Konarev, Dmitri V.; Khasanov, Salavat S.; Kuzmin, Aleksey V.; Shestakov, Alexander F.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 43
• Pages of publication: 17095 - 17099
• a: 11.7879 ± 0.0007 Å
• b: 15.2593 ± 0.0016 Å
• c: 12.5982 ± 0.0008 Å
• α: 90°
• β: 94.897 ± 0.007°
• γ: 90°
• Cell volume: 2257.8 ± 0.3 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1063
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No