Information card for entry 7127629

Structure parameters

• Formula: C39 H35 Cl3 N6 O2
• Calculated formula: C39 H35 Cl3 N6 O2
• SMILES: c1cc(ccn1)[C@@H]1[C@H](c2ccncc2)[C@@H]2[C@H]1c1cc(cnc1)[C@H]1[C@@H](c3cc2cnc3)[C@@H]([C@@H]1c1ccncc1)c1ccncc1.C(Cl)(Cl)Cl.O.O
• Title of publication: Tuning the configuration of the flexible metal-alkene-framework affords pure cycloisomers in solid state photodimerization.
• Authors of publication: Wang, Yong; Wang, Meng-Fan; Young, David James; Zhu, Hua; Hu, Fei-Long; Mi, Yan; Qin, Zhen; Chen, Shu Li; Lang, Jian-Ping
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 9
• Pages of publication: 1129 - 1132
• a: 12.2763 ± 0.0011 Å
• b: 12.7413 ± 0.0012 Å
• c: 13.7157 ± 0.0013 Å
• α: 76.21 ± 0.008°
• β: 67.384 ± 0.009°
• γ: 63.288 ± 0.009°
• Cell volume: 1763.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1166
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.1821
• Weighted residual factors for all reflections included in the refinement: 0.2138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No