Crystallography Open Database

Information card for entry 1515020

Preview

Coordinates	1515020.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H36 I4 N8 O8
Calculated formula	C29 H36 I4 N8 O8
Title of publication	Breathing molecular crystals: halogen- and hydrogen-bonded porous molecular crystals with solvent induced adaptation of the nanosized channels
Authors of publication	Raatikainen, Kari; Rissanen, Kari
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	4
Pages of publication	1235
a	26.0769 ± 0.0005 Å
b	7.0625 ± 0.0001 Å
c	20.9842 ± 0.0004 Å
α	90°
β	108.622 ± 0.001°
γ	90°
Cell volume	3662.29 ± 0.11 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0316
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.053
Weighted residual factors for all reflections included in the refinement	0.055
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515020.cif
110840	2014-04-20	cif/ Adding structures of 1515016, 1515017, 1515018, 1515019, 1515020 via cif-deposit CGI script.	1515020.cif