Crystallography Open Database

Information card for entry 4501821

Preview

Coordinates	4501821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H72 Cl3 F24 I12 N9 O3
Calculated formula	C78 H72 Cl3 F24 I12 N9 O3
Title of publication	Modulation of N···I and+N−H···Cl−···I Halogen Bonding: Folding, Inclusion, and Self-Assembly of Tri- and Tetraamino Piperazine Cyclophanes
Authors of publication	Raatikainen, Kari; Rissanen, Kari
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	8
Pages of publication	3638
a	15.0024 ± 0.0002 Å
b	28.0603 ± 0.0004 Å
c	23.8472 ± 0.0003 Å
α	90°
β	91.924 ± 0.0007°
γ	90°
Cell volume	10033.3 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0864
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1442
Weighted residual factors for all reflections included in the refinement	0.163
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
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
179549 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/18.	4501821.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501821.cif
36127	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501820, 4501821, 4501822, 4501823, 4501824 via cif-deposit CGI script.	4501821.cif