Crystallography Open Database

Information card for entry 4078844

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Structure parameters

Formula	C12 H20 N4 O2
Calculated formula	C12 H20 N4 O2
SMILES	c1(nn(c(c1)C)/C=C/n1c(cc(C)n1)C)C.O.O
Title of publication	Reactivity of Bis(3,5-dimethylpyrazol-1-yl)methyllithium with S or CS2, Followed by Reaction with Fe3(CO)12and Ar3SnCl or RX: Unexpected Formation of (3,5-Dimethylpyrazol-1-yl)dithioformate Derivatives
Authors of publication	Liu, Xia-Li; Zhang, Xiao-Yan; Song, Hai-Bin; Tang, Liang-Fu
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	14
Pages of publication	5108
a	14.576 ± 0.011 Å
b	20.042 ± 0.015 Å
c	4.695 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1371.6 ± 1.7 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1397
Weighted residual factors for all reflections included in the refinement	0.1441
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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
301830 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure.	4078844.cif
178677	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/88.	4078844.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078844.cif
66410	2012-09-09	cif/ Adding structures of 4078842, 4078843, 4078844 via cif-deposit CGI script.	4078844.cif