Crystallography Open Database

Information card for entry 4501161

Preview

Coordinates	4501161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C114.94 H130 Br Cl3.98 D7.14 I N6 O13.29
Calculated formula	C114.94 H130 Br Cl3.975 D7.135 I N6 O13.29
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	15.3999 ± 0.0008 Å
b	16.441 ± 0.0009 Å
c	23.9879 ± 0.0015 Å
α	95.308 ± 0.003°
β	99.302 ± 0.003°
γ	107.478 ± 0.004°
Cell volume	5652.4 ± 0.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1551
Residual factor for significantly intense reflections	0.1143
Weighted residual factors for all reflections	0.2955
Weighted residual factors for significantly intense reflections	0.2602
Weighted residual factors for all reflections included in the refinement	0.2954
Goodness-of-fit parameter for all reflections included in the refinement	0.9557
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4501161.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501161.cif
34784	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501159, 4501160, 4501161 via cif-deposit CGI script.	4501161.cif