Information card for entry 7115686

Structure parameters

• Chemical name: 5,9,14,18-tetraoctyloxy-dinaphto[2,3-a:2,3-h]phenazine
• Formula: C60 H80 N2 O4
• Calculated formula: C60 H80 N2 O4
• SMILES: c1cccc2c(c3c4c(ccc3c(c12)OCCCCCCCC)nc1c2c(c3ccccc3c(c2ccc1n4)OCCCCCCCC)OCCCCCCCC)OCCCCCCCC
• Title of publication: Indanthrone dye revisited after sixty years
• Authors of publication: Kamil Kotwica; Piotr Bujak; Damian Wamil; Mariusz Materna; Lukasz Skorka; Piotr A. Gunka; Robert Nowakowski; Barbara Golec; Beata Luszczynska; Malgorzata Zagorska; Adam Pron
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 11543
• a: 9.93781 ± 0.00014 Å
• b: 15.1528 ± 0.0002 Å
• c: 17.8125 ± 0.0002 Å
• α: 69.7564 ± 0.0013°
• β: 88.9555 ± 0.0011°
• γ: 87.1772 ± 0.0012°
• Cell volume: 2513.57 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No