Crystallography Open Database

Information card for entry 4510899

Preview

Coordinates	4510899.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H7 N6 O0.5
Calculated formula	C9 H7 N6 O0.5
SMILES	c12n(ccn1)c1n(c3n2ccn3)ccn1.O
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	7.5608 ± 0.0003 Å
b	7.5669 ± 0.0005 Å
c	15.8436 ± 0.0008 Å
α	84.504 ± 0.003°
β	81.269 ± 0.003°
γ	87.038 ± 0.003°
Cell volume	891.18 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1202
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Duplicate of	4500370
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.	4510899.cif
179655	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/08.	4510899.cif
152088	2015-07-15	cif/4 Fixing some Z values and formulae	4510899.cif
114179	2014-05-22	cif/ Adding structures of 4510899 via cif-deposit CGI script.	4510899.cif