Crystallography Open Database

Information card for entry 7201810

7201809 << 7201810 >> 7201811

Preview

Coordinates	7201810.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 I3 O
Calculated formula	C22 H16 I3 O
Title of publication	OH‒π and halogen‒π interactions as driving forces in the crystal organisations of tri-bromo and tri-iodo trityl alcohols
Authors of publication	Schollmeyer, Dieter; Shishkin, Oleg V.; Rühl, Thomas; Vysotsky, Myroslav O.
Journal of publication	CrystEngComm
Year of publication	2008
Journal volume	10
Journal issue	6
Pages of publication	715
a	6.4517 ± 0.0002 Å
b	12.7694 ± 0.0003 Å
c	13.9219 ± 0.0003 Å
α	105.763 ± 0.001°
β	100.976 ± 0.001°
γ	96.771 ± 0.001°
Cell volume	1066.01 ± 0.05 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.0726
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
180349 (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 7/20/18.	7201810.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7201810.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7201810.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7201810.cif