Crystallography Open Database

Information card for entry 4502652

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Structure parameters

Formula	C4 H5 N3 O2
Calculated formula	C4 H5 N3 O2
SMILES	n1ncn(c1)CC(=O)O
Title of publication	Engineering Three-Dimensional Chains of Porous Nanoballs from a 1,2,4-Triazole-carboxylate Supramolecular Synthon
Authors of publication	Naik, Anil D.; Dîrtu, Marinela M.; Léonard, Alexandre; Tinant, Bernard; Marchand-Brynaert, Jacqueline; Su, Bao-Lian; Garcia, Yann
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	4
Pages of publication	1798
a	22.36 ± 0.008 Å
b	19.782 ± 0.008 Å
c	4.691 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2074.9 ± 1.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0342
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.0909
Goodness-of-fit parameter for all reflections included in the refinement	1.267
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4502652.cif
179557	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 4/50/26.	4502652.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502652.cif
36501	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502652 via cif-deposit CGI script.	4502652.cif