Crystallography Open Database

Information card for entry 4027425

Preview

Coordinates	4027425.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(tetramethylammonium) Methylbutenoate-2-hydroxylate-3-diazeniumdiolate trihydrate methanolate
Formula	C14 H40 N4 O9
Calculated formula	C14 H40 N4 O9
SMILES	CC([O-])=C(N(=N[O-])=O)C(=O)OC.[N+](C)(C)(C)C.[N+](C)(C)(C)C.CO.O.O.O
Title of publication	E versus Z Diazeniumdiolation of Acetoacetate-Derived Carbanions
Authors of publication	Navamoney Arulsamy; D. Scott Bohle; Carla L. Holman; Inna Perepichka
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7313 - 7318
a	8.6034 ± 0.0001 Å
b	8.8273 ± 0.0001 Å
c	29.7562 ± 0.0003 Å
α	90°
β	92.384 ± 0.001°
γ	90°
Cell volume	2257.87 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0801
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1248
Goodness-of-fit parameter for all reflections included in the refinement	0.926
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
178453 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/74.	4027425.cif
81507	2013-04-15	cif/ Adding structures of 4027425 via cif-deposit CGI script.	4027425.cif