Crystallography Open Database

Information card for entry 2105613

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Structure parameters

Formula	C4 H3 N3 O
Calculated formula	C4 H3 N3 O
SMILES	N#Cc1[nH+]c[nH]c1[O-]
Title of publication	Experimental Electron-Density Study of 4-Cyanoimidazolium-5-olate at 120 K
Authors of publication	Bianchi, R.; Gervasio, G.; Viscardi, G.
Journal of publication	Acta Crystallographica Section B
Year of publication	1998
Journal volume	54
Journal issue	1
Pages of publication	66 - 72
a	12.584 ± 0.003 Å
b	9.699 ± 0.002 Å
c	3.674 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	448.4 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0358
Goodness-of-fit parameter for significantly intense reflections	1.763
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
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2105613.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2105613.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	2105613.cif
90932	2013-11-21	cif/ Adding structures of 2105611, 2105612, 2105613 via cif-deposit CGI script.	2105613.cif