Information card for entry 4031735

Structure parameters

• Formula: C72 H52 N4 O4
• Calculated formula: C72 H52 N4 O4
• SMILES: O(c1ccc(N(c2ccc(C(=C(C#Cc3ccc(cc3)C#Cc3ccncc3)\c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)\C#Cc3ccc(cc3)C#Cc3ccncc3)cc2)c2ccc(OC)cc2)cc1)C
• Title of publication: Cross-Conjugated Systems Based On An (E)-Hexa-3-en-1,5-diyne-3,4-diyl Skeleton: Spectroscopic and Spectroelectrochemical Investigations.
• Authors of publication: Gluyas, Josef B. G.; Manici, Valentina; Gückel, Simon; Vincent, Kevin B.; Yufit, Dmitry S.; Howard, Judith A. K.; Skelton, Brian W.; Beeby, Andrew; Kaupp, Martin; Low, Paul J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 22
• Pages of publication: 11501 - 11512
• a: 9.9916 ± 0.0006 Å
• b: 15.6617 ± 0.0009 Å
• c: 18.6841 ± 0.0011 Å
• α: 67.994 ± 0.002°
• β: 85.859 ± 0.002°
• γ: 89.203 ± 0.002°
• Cell volume: 2703.4 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0949
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No