Crystallography Open Database

Information card for entry 4500371

Preview

Coordinates	4500371.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H9 B N6 O3
Calculated formula	C9 H9 B N6 O3
SMILES	B(O)(O)O.c12n(ccn1)c1n(c3n2ccn3)ccn1
Title of publication	Facile Synthesis and Structures of Cyclic Triimidazole and Its Boric Acid Adduct
Authors of publication	Schubert, David M.; Natan, Daniel T.; Wilson, Duane C.; Hardcastle, Kenneth I.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	3
Pages of publication	843 - 850
a	10.1186 ± 0.0003 Å
b	10.1186 ± 0.0003 Å
c	6.3488 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	562.94 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0298
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211066 (current)	2018-09-19	cif/4/ Updating bibliography in entries 4500369-4500371, 4510899. Marking entry 4510899 as a duplicate of entry 4500370.	4500371.cif
179534	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/03.	4500371.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500371.cif
34472	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500371 via cif-deposit CGI script.	4500371.cif