Information card for entry 2012078

Structure parameters

• Common name: compound 1
• Chemical name: η^6^-benzo-{2,4-Dimethyl-3-phenyl-[2'-methyl-3'-chloro]-7-chloro- 8-methyl-2,4-dibora-1,3-diazaronaphthalene}chromium Tricarbonyl
• Formula: C19 H18 B2 Cl2 Cr N2 O3
• Calculated formula: C19 H18 B2 Cl2 Cr N2 O3
• SMILES: [Cr](C#[O])(C#[O])(C#[O])([c]12Cl)([c]13C)([cH]21)([cH]12)([c]214)[c]13NB(C)N(B4(C))c1c(c(Cl)ccc1)C
• Title of publication: Two atropisomers of tricarbonyl[η^6^-7-chloro-3-(3-chloro-2-methylphenyl)-2,4,8-trimethyl-1,2,3,4-tetrahydro-2,4-dibora-1,3-diazanaphthalene]chromium(0)
• Authors of publication: Abouhamza, Bahija; Ait Ali, Mustapha; Allaoud, Smaïl; Blacque, Olivier; Frange, Bernard; Karim, Abdallah
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: 796 - 798
• a: 6.75 ± 0.001 Å
• b: 10.839 ± 0.001 Å
• c: 14.858 ± 0.001 Å
• α: 80.537 ± 0.002°
• β: 88.717 ± 0.001°
• γ: 73.409 ± 0.002°
• Cell volume: 1027.28 ± 0.19 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.0416
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No