Information card for entry 7217202

Structure parameters

• Formula: C69 H74 Cl2 Mo2 N2 O8
• Calculated formula: C69 H74 Cl2 Mo2 N2 O8
• SMILES: c12c3c4c(cccc4)cc2c2[n]4c(ccc2)[C@@]2(O[Mo]54(O1)(=O)=[O][Mo]14([n]6c(c7c(c3c3ccccc3c7)O1)cccc6[C@@]1(O4)[C@@]3(CC[C@H](C1(C)C)C3)C)(=O)=[O]5)[C@@]1(CC[C@H](C2(C)C)C1)C.c1(cc(cc(c1)C)C)C.C(Cl)Cl.c1(cc(cc(c1)C)C)C
• Title of publication: The crystallographic observation of mesitylene‒mesitylene and mesitylene‒CH2Cl2‒mesitylene adducts trapped in an irregular cavity
• Authors of publication: Chen, Yu; Ma, Li; Bian, Zheng; Jin, Rizhe; Kang, Chuanqing; Li, Zongjun; Gao, Xiang; Han, Fushe; Qiu, Xuepeng; Gao, Lianxun
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 37
• Pages of publication: 8652
• a: 14.6862 ± 0.0018 Å
• b: 15.6249 ± 0.0018 Å
• c: 13.2871 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3049 ± 0.6 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No