Crystallography Open Database

Information card for entry 2312768

Preview

Coordinates	2312768.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Aminopyrimidine (3,4-dichlorophenoxy)acetic acid
Formula	C12 H11 Cl2 N3 O3
Calculated formula	C12 H11 Cl2 N3 O3
Title of publication	Computation screening for incorrectly determined cocrystal structures.
Authors of publication	Chalupná, Simona; Hušák, Michal; Čejka, Jan; Fňukal, František; Klimeš, Jiří
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2025
Journal volume	81
Journal issue	2
a	6.3868 ± 0.0002 Å
b	6.9694 ± 0.0003 Å
c	15.2424 ± 0.0006 Å
α	92.0313 ± 0.0014°
β	93.0261 ± 0.0013°
γ	103.601 ± 0.0013°
Cell volume	657.73 ± 0.04 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 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	0.026
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for significantly intense reflections	0.0504
Weighted residual factors for all reflections included in the refinement	0.0534
Goodness-of-fit parameter for all reflections included in the refinement	1.1089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
297904 (current)	2025-02-27	cif/ Adding structures of 2312765, 2312766, 2312767, 2312768, 2312769, 2312770, 2312771, 2312772, 2312773 via cif-deposit CGI script.	2312768.cif