Crystallography Open Database

Information card for entry 7219479

7219478 << 7219479 >> 7219480

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Structure parameters

Formula	C42 H42 N4 O9
Calculated formula	C42 H42 N4 O9
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	13.3706 ± 0.0017 Å
b	24.587 ± 0.003 Å
c	13.486 ± 0.0017 Å
α	90°
β	117.75 ± 0.002°
γ	90°
Cell volume	3923.5 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.1003
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1783
Weighted residual factors for all reflections included in the refinement	0.211
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7219479.cif
180525	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/94.	7219479.cif
133224	2015-03-06	cif/ Updating files of 7219475, 7219476, 7219477, 7219478, 7219479 Original log message: Adding full bibliography for 7219475--7219479.cif.	7219479.cif
130904	2015-02-04	cif/ Adding structures of 7219475, 7219476, 7219477, 7219478, 7219479 via cif-deposit CGI script.	7219479.cif