Information card for entry 7217201

Structure parameters

• Formula: C68 H72 Cl0 Mo2 N2 O8
• Calculated formula: C68 H72 Mo2 N2 O8
• SMILES: O=[Mo]1234[n]5c(cccc5c5cc6c(c(c7c8c(cc9c7cccc9)c7cccc9[C@]%10([C@@]%11(CC[C@H](C%10(C)C)C%11)C)O[Mo]([n]79)(O1)(O2)(=O)O8)c5O4)cccc6)[C@]1([C@]2(C[C@@H](C1(C)C)CC2)C)O3.c1(cc(cc(c1)C)C)C.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: 15.7215 ± 0.0016 Å
• b: 12.0839 ± 0.0012 Å
• c: 16.2077 ± 0.0017 Å
• α: 90°
• β: 106.856 ± 0.002°
• γ: 90°
• Cell volume: 2946.8 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No