Crystallography Open Database

Information card for entry 7201768

7201767 << 7201768 >> 7201769

Preview

Coordinates	7201768.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H11 N2 O
Calculated formula	C7 H11 N2 O
Title of publication	A multi-technique approach to predicting the molecular structure of cuprizone in the gas phase and in the crystalline state
Authors of publication	Muniz-Miranda, Maurizio; Pagliai, Marco; Cardini, Gianni; Messori, Luigi; Bruni, Bruno; Casini, Angela; Di Vaira, Massimo; Schettino, Vincenzo
Journal of publication	CrystEngComm
Year of publication	2008
a	7.143 ± 0.002 Å
b	6.409 ± 0.001 Å
c	15.748 ± 0.003 Å
α	90°
β	90.14 ± 0.03°
γ	90°
Cell volume	720.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0953
Residual factor for significantly intense reflections	0.089
Weighted residual factors for significantly intense reflections	0.2484
Weighted residual factors for all reflections included in the refinement	0.2523
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180348 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/17.	7201768.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7201768.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7201768.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7201768.cif