Crystallography Open Database

Information card for entry 7060270

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Coordinates	7060270.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H104 Cl2 N24 O28
Calculated formula	C52 H68 Cl2 N24 O14
Title of publication	Separation of phenylenediamine isomers by using decamethylcucurbit[5]uril
Authors of publication	Cao, Long; Guo, Han-Ling; Lin, Rui-Lian; Zhang, Zhi-Hua; Tian, Li-Fei; Liu, Jing-Xin; Tao, Zhu
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	5
Pages of publication	2754 - 2759
a	25.646 ± 0.005 Å
b	20.99 ± 0.005 Å
c	16.79 ± 0.004 Å
α	90°
β	122.595 ± 0.005°
γ	90°
Cell volume	7615 ± 3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1333
Residual factor for significantly intense reflections	0.1131
Weighted residual factors for significantly intense reflections	0.3444
Weighted residual factors for all reflections included in the refinement	0.3766
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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