Crystallography Open Database

Information card for entry 7248030

Preview

Coordinates	7248030.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54.02 H76.29 Cd2 Cl8 N27.98 O22
Calculated formula	C54.04 H76.294 Cd2 Cl8 N27.974 O22
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	12.95 ± 0.0006 Å
b	20.3971 ± 0.0011 Å
c	15.0471 ± 0.0007 Å
α	90°
β	100.379 ± 0.001°
γ	90°
Cell volume	3909.5 ± 0.3 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0924
Residual factor for significantly intense reflections	0.0798
Weighted residual factors for significantly intense reflections	0.2304
Weighted residual factors for all reflections included in the refinement	0.2403
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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