Crystallography Open Database

Information card for entry 7215757

Preview

Coordinates	7215757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H17 N5 O2
Calculated formula	C9 H17 N5 O2
SMILES	O=C(N)N.O=C(N)N.n1cc(cc(c1)C)C
Title of publication	Lutidine Adducts of Urea: Molecular Mechanisms for Twinning Effects on Cooling
Authors of publication	Jones, P. G.; Taouss, Christina
Journal of publication	CrystEngComm
Year of publication	2014
a	8.5829 ± 0.0004 Å
b	21.4843 ± 0.0008 Å
c	7.205 ± 0.0004 Å
α	90°
β	114.405 ± 0.006°
γ	90°
Cell volume	1209.87 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1312
Weighted residual factors for all reflections included in the refinement	0.1319
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180488 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/57.	7215757.cif
112953	2014-05-07	cif/ Adding structures of 7215755, 7215756, 7215757, 7215758, 7215759 via cif-deposit CGI script.	7215757.cif