Crystallography Open Database

Information card for entry 7113044

Preview

Coordinates	7113044.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H16 Br I3 O2
Calculated formula	C26 H16 Br I3 O2
SMILES	Ic1c2cc(Br)cc1c1ccccc1COc1cc(I)c(OCc3ccccc23)cc1I
Title of publication	Interchromophore orientation scaffolding by m-terphenyl oxacyclophanes.
Authors of publication	Mangalum, Anshuman; Morgan, Brad P.; Hanley, Jessica M.; Jecen, Kristine M.; McGill, Charles J.; Robertson, Grant A.; Smith, Rhett C.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	28
Pages of publication	5136 - 5138
a	10.633 ± 0.002 Å
b	14.065 ± 0.003 Å
c	32.946 ± 0.007 Å
α	90°
β	94.61 ± 0.03°
γ	90°
Cell volume	4911.2 ± 1.8 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.0771
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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
180244 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30.	7113044.cif
112220	2014-04-30	cif/ Adding structures of 7113043, 7113044, 7113045, 7113046 via cif-deposit CGI script.	7113044.cif