Crystallography Open Database

Information card for entry 4028019

Preview

Coordinates	4028019.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(26IO)3_CHCl3
Formula	C36.8 H22.85 Cl1.35 N9 O6.25
Calculated formula	C36.8 H22.85 Cl1.35 N9 O6.25
Title of publication	Trezimides and Tennimides: New Imide-Based Macrocycles
Authors of publication	Pavle Mocilac; John F. Gallagher
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2355 - 2361
a	13.3884 ± 0.0004 Å
b	13.5458 ± 0.0004 Å
c	20.0062 ± 0.0007 Å
α	76.205 ± 0.003°
β	89.176 ± 0.002°
γ	89.633 ± 0.002°
Cell volume	3523.2 ± 0.2 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.072
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1619
Weighted residual factors for all reflections included in the refinement	0.1758
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4028019.cif
94070	2014-01-21	cif/ Adding structures of 4028019 via cif-deposit CGI script.	4028019.cif