Information card for entry 4032691

Structure parameters

• Formula: C36.5 H24 Cl N O2 S2
• Calculated formula: C36.5 H24 Cl N O2 S2
• Title of publication: Dipolar NLO Chromophores Bearing Diazine Rings as π-Conjugated Linkers.
• Authors of publication: Klikar, Milan; le Poul, Pascal; Růžička, Aleš; Pytela, Oldřich; Barsella, Alberto; Dorkenoo, Kokou D.; Robin-le Guen, Françoise; Bureš, Filip; Achelle, Sylvain
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9435 - 9451
• a: 9.7933 ± 0.0005 Å
• b: 9.9953 ± 0.0005 Å
• c: 15.9261 ± 0.0008 Å
• α: 99.293 ± 0.002°
• β: 91.403 ± 0.002°
• γ: 109.66 ± 0.002°
• Cell volume: 1443.59 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No