Information card for entry 4036676

Structure parameters

• Formula: C47.26 H14.26 F18 N4.45 O3
• Calculated formula: C47.2535 H14.2535 F18 N4.4507 O3
• SMILES: C12=C3c4ccc(C5=c6c(cc(C(=c7ccc(=C(C(=N2)[C@H]([C@H]1Oc1c3c(c(c(c1F)F)F)F)OC)c1c(c(c(c(c1F)F)F)F)F)[nH]7)c1c(c(c(c(c1F)F)F)F)F)n6)Oc1c5c(c(c(c1F)F)F)F)[nH]4.C12=C3c4ccc(C5=c6c(cc(C(=c7ccc(=C(C(=N2)[C@@H]([C@@H]1Oc1c3c(c(c(c1F)F)F)F)OC)c1c(c(c(c(c1F)F)F)F)F)[nH]7)c1c(c(c(c(c1F)F)F)F)F)n6)Oc1c5c(c(c(c1F)F)F)F)[nH]4.n1ccccc1
• Title of publication: Chromene-Annulated Bacteriochlorins.
• Authors of publication: Hyland, Michael A.; Hewage, Nisansala; Panther, Kimberly; Nimthong-Roldán, Arunpatcha; Zeller, Matthias; Samaraweera, Milinda; Gascon, José A; Brückner, Christian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 3603 - 3618
• a: 10.372 ± 0.003 Å
• b: 13.12 ± 0.003 Å
• c: 15.398 ± 0.004 Å
• α: 85.798 ± 0.006°
• β: 72.706 ± 0.007°
• γ: 78.441 ± 0.006°
• Cell volume: 1959.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1767
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No