Crystallography Open Database

Information card for entry 1506377

Preview

Coordinates	1506377.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	urotropine-N-oxide^.^formic acid
Formula	C7 H14 N4 O3
Calculated formula	C7 H14 N4 O3
SMILES	OC=O.N12(=O)CN3CN(C2)CN(C1)C3
Title of publication	Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid.
Authors of publication	Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.
Journal of publication	The journal of physical chemistry. A
Year of publication	2005
Journal volume	109
Journal issue	9
Pages of publication	1911 - 1919
a	6.7989 ± 0.0005 Å
b	6.8226 ± 0.0004 Å
c	19.4639 ± 0.0013 Å
α	90°
β	95.102 ± 0.001°
γ	90°
Cell volume	899.28 ± 0.1 Å³
Cell temperature	248 ± 2 K
Ambient diffraction temperature	248 ± 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	0.0501
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506377.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506377.cif
50266	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506377 via cif-deposit CGI script.	1506377.cif