Crystallography Open Database

Information card for entry 7206439

7206438 << 7206439 >> 7206440

Preview

Coordinates	7206439.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pyrrolidine
Chemical name	azacyclopentane
Formula	C4 H9 N
Calculated formula	C4 H9 N
SMILES	N1CCCC1
Title of publication	Pressure-induced pseudorotation in crystalline pyrrolidine.
Authors of publication	Dziubek, Kamil F.; Katrusiak, Andrzej
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2011
Journal volume	13
Journal issue	34
Pages of publication	15428 - 15431
a	8.6367 ± 0.0006 Å
b	5.2081 ± 0.0003 Å
c	10.6375 ± 0.0008 Å
α	90°
β	110.579 ± 0.008°
γ	90°
Cell volume	447.95 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
180395 (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 7/20/64.	7206439.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206439.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206439.cif
27371	2011-10-03	../uploads/cif-deposit/cod/cif Adding structures of 7206439, 7206440, 7206441 via cif-deposit CGI script.	7206439.cif