Crystallography Open Database

Information card for entry 7059209

Preview

Coordinates	7059209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H53 F N6 O4
Calculated formula	C37 H53 F N6 O4
Title of publication	Anion binding and fluoride ion induced conformational changes in bisurea receptors
Authors of publication	Shu, Xi; Fan, Yu; Li, Shoujian; Jin, Yongdong; Xia, Chuanqin; Huang, Chao
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	5
Pages of publication	2033 - 2045
a	12.271 ± 0.0003 Å
b	17.4802 ± 0.0004 Å
c	19.5368 ± 0.0004 Å
α	90°
β	107.634 ± 0.003°
γ	90°
Cell volume	3993.72 ± 0.17 Å³
Cell temperature	296.31 ± 0.1 K
Ambient diffraction temperature	296.31 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0778
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1865
Weighted residual factors for all reflections included in the refinement	0.2042
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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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