Information card for entry 4120004

Structure parameters

• Formula: C18 H18 Br2 Cl6 N2 O4
• Calculated formula: C18 H18 Br2 Cl6 N2 O4
• SMILES: c1(c(cc(cc1OC)Br)OC)/N=N/c1c(cc(cc1OC)Br)OC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Photoswitching Azo Compounds in Vivo with Red Light
• Authors of publication: Subhas Samanta; Andrew A. Beharry; Oleg Sadovski; Theresa M. McCormick; Amirhossein Babalhavaeji; Vince Tropepe; G. Andrew Woolley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 9777 - 9784
• a: 10.992 ± 0.002 Å
• b: 14.485 ± 0.003 Å
• c: 8.1333 ± 0.0015 Å
• α: 90°
• β: 100.717 ± 0.004°
• γ: 90°
• Cell volume: 1272.4 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No