Crystallography Open Database

Information card for entry 2106019

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Coordinates	2106019.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H36 Cl4 N16 O3
Calculated formula	C17 H36 Cl4 N16 O3
Title of publication	Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives
Authors of publication	Gerhardt, Valeska; Egert, Ernst
Journal of publication	Acta Crystallographica Section B
Year of publication	2015
Journal volume	71
Journal issue	2
Pages of publication	209 - 220
a	18.6341 ± 0.0015 Å
b	13.0507 ± 0.001 Å
c	12.3166 ± 0.001 Å
α	90°
β	101.365 ± 0.007°
γ	90°
Cell volume	2936.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0888
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1642
Weighted residual factors for all reflections included in the refinement	0.1738
Goodness-of-fit parameter for all reflections included in the refinement	1.167
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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