Crystallography Open Database

Information card for entry 4501159

Preview

Coordinates	4501159.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(4-(4-(tert-butyl)phenyl)-5-iodo-3-methyl-1- n-octyl-1H-1,2,3-triazol-3-ium) chloride tetrafluoroborate
Formula	C42 H66 B Cl F4 I2 N6
Calculated formula	C42 H66 B Cl F4 I2 N6
Title of publication	Crystallographic Implications for the Design of Halogen Bonding Anion Receptors
Authors of publication	Kilah, Nathan L.; Wise, Matthew D.; Beer, Paul D.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	10
Pages of publication	4565
a	30.767 ± 0.006 Å
b	27.684 ± 0.006 Å
c	11.233 ± 0.002 Å
α	90°
β	90.06 ± 0.03°
γ	90°
Cell volume	9568 ± 3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
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	0.0763
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for all reflections	0.0767
Weighted residual factors for significantly intense reflections	0.0699
Weighted residual factors for all reflections included in the refinement	0.0766
Goodness-of-fit parameter for all reflections included in the refinement	0.9543
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4501159.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501159.cif
34784	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501159, 4501160, 4501161 via cif-deposit CGI script.	4501159.cif