Crystallography Open Database

Information card for entry 7219475

7219474 << 7219475 >> 7219476

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Coordinates	7219475.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H39 Cl3 N4 O8
Calculated formula	C41 H39 Cl3 N4 O8
Title of publication	X-ray studies of conformation: observation of conformational polymorphism of a glycoluril clip
Authors of publication	Wang, Jungang; Gao, Yang; Xiang, Jiachen; Wang, Miao; Wu, Anxin
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	11
Pages of publication	2245
a	10.0139 ± 0.0007 Å
b	11.6798 ± 0.0009 Å
c	17.7036 ± 0.0013 Å
α	82.36 ± 0.001°
β	87.038 ± 0.001°
γ	69.44 ± 0.001°
Cell volume	1921.5 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0766
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1347
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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