Crystallography Open Database

Information card for entry 7222249

Preview

Coordinates	7222249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H44 N2 O2
Calculated formula	C58 H44 N2 O2
Title of publication	Separation of lutidines by enclathration
Authors of publication	Samipillai, Marivel; Batisai, Eustina; Nassimbeni, Luigi R.; Weber, Edwin
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	43
Pages of publication	8332
a	11.8056 ± 0.0014 Å
b	15.6491 ± 0.0019 Å
c	12.2647 ± 0.0015 Å
α	90°
β	111.724 ± 0.002°
γ	90°
Cell volume	2104.9 ± 0.4 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	0.1381
Residual factor for significantly intense reflections	0.0706
Weighted residual factors for significantly intense reflections	0.1391
Weighted residual factors for all reflections included in the refinement	0.1653
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7222249.cif
171061	2015-12-09	cif/ Updating files of 7222248, 7222249, 7222250, 7222251, 7222252, 7222253, 7222254, 7222255 Original log message: Adding full bibliography for 7222248--7222255.cif.	7222249.cif
158204	2015-09-22	cif/ Adding structures of 7222248, 7222249, 7222250, 7222251, 7222252, 7222253, 7222254, 7222255 via cif-deposit CGI script.	7222249.cif