Crystallography Open Database

Information card for entry 7134625

Preview

Coordinates	7134625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H48 N4
Calculated formula	C66 H48 N4
Title of publication	A V-shaped small molecule-based crystalline nonporous supramolecular organic framework for capturing benzene-based contaminants
Authors of publication	Chen, Jin-Fa; Wang, Yuxuan; Shi, Bingbing; Yao, Hong; Wei, Tai-Bao; Lin, Qi
Journal of publication	Chemical Communications
Year of publication	2025
Journal volume	61
Journal issue	54
Pages of publication	9912 - 9915
a	29.0124 ± 0.0007 Å
b	9.1087 ± 0.0002 Å
c	19.0026 ± 0.0004 Å
α	90°
β	107.111 ± 0.002°
γ	90°
Cell volume	4799.45 ± 0.19 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	3
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	0.1168
Residual factor for significantly intense reflections	0.0962
Weighted residual factors for significantly intense reflections	0.273
Weighted residual factors for all reflections included in the refinement	0.2824
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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