Crystallography Open Database

Information card for entry 2106012

Preview

Coordinates	2106012.cif
Original IUCr paper	HTML

Structure parameters

Formula	C18 H30 Cl N9 O5
Calculated formula	C18 H30 Cl N9 O5
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	9.445 ± 0.0006 Å
b	10.3974 ± 0.0007 Å
c	13.3661 ± 0.0008 Å
α	77.188 ± 0.005°
β	89.846 ± 0.005°
γ	67.043 ± 0.005°
Cell volume	1173.4 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0913
Residual factor for significantly intense reflections	0.0836
Weighted residual factors for significantly intense reflections	0.2394
Weighted residual factors for all reflections included in the refinement	0.2437
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2106012.cif
134581	2015-04-02	cif/ hkl/ Adding structures of 2106012, 2106013, 2106014, 2106015, 2106016, 2106017, 2106018, 2106019 via cif-deposit CGI script.	2106012.cif