Crystallography Open Database

Information card for entry 1566773

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Coordinates	1566773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H44 Cl2 N12 O5
Calculated formula	C77 H116 Cl2 N12 O5
Title of publication	Anion-coordination-driven single-double helix switching and chiroptical molecular switch based on oligoureas
Authors of publication	Li, Hongfei; Kou, Lei; Liang, Lin; Li, Boyang; Zhao, Wei; Yang, Xiao-Juan; Wu, Biao
Journal of publication	Chemical Science
Year of publication	2022
a	11.9428 ± 0.0005 Å
b	25.5121 ± 0.0009 Å
c	12.5127 ± 0.0004 Å
α	90°
β	92.975 ± 0.001°
γ	90°
Cell volume	3807.3 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	0.732
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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