Crystallography Open Database

Information card for entry 7113045

Preview

Coordinates	7113045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 Br5 I
Calculated formula	C20 H12 Br5 I
SMILES	Ic1c(cc(Br)cc1c1ccccc1C(Br)Br)c1c(C(Br)Br)cccc1
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	10.327 ± 0.002 Å
b	10.367 ± 0.002 Å
c	11.47 ± 0.002 Å
α	68.3 ± 0.03°
β	75.05 ± 0.03°
γ	76.79 ± 0.03°
Cell volume	1090.1 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0353
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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.	7113045.cif
112220	2014-04-30	cif/ Adding structures of 7113043, 7113044, 7113045, 7113046 via cif-deposit CGI script.	7113045.cif