Crystallography Open Database

Information card for entry 4028018

Preview

Coordinates	4028018.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(IO)4_CHCl3
Formula	C53 H33 Cl3 N8 O8
Calculated formula	C53 H33 Cl3 N8 O8
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	11.9279 ± 0.0009 Å
b	12.0291 ± 0.0009 Å
c	16.8723 ± 0.0013 Å
α	84.618 ± 0.006°
β	86.984 ± 0.006°
γ	76.201 ± 0.007°
Cell volume	2339.5 ± 0.3 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	0.0567
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178459 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80.	4028018.cif
94069	2014-01-21	cif/ Adding structures of 4028018 via cif-deposit CGI script.	4028018.cif