Crystallography Open Database

Information card for entry 7248031

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Coordinates	7248031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H54 N27 O12
Calculated formula	C52 H50 N27 O12
Title of publication	Study on the host–guest interactions between tetramethyl cucurbit[6]uril and 2-heterocyclic-substituted benzimidazoles
Authors of publication	Ye, Yanan; Ma, Peihua; Ma, Yue; Yang, Naqin; Chen, Xiaoqian; Yang, Xinan; Shen, Lingyi; Xiao, Xin
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	4
Pages of publication	2652 - 2658
a	23.088 ± 0.006 Å
b	11.877 ± 0.003 Å
c	15.998 ± 0.007 Å
α	90°
β	131.526 ± 0.006°
γ	90°
Cell volume	3284.3 ± 1.9 Å³
Cell temperature	290 K
Ambient diffraction temperature	290 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1868
Residual factor for significantly intense reflections	0.1215
Weighted residual factors for significantly intense reflections	0.3162
Weighted residual factors for all reflections included in the refinement	0.3638
Goodness-of-fit parameter for all reflections included in the refinement	1.222
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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