Crystallography Open Database

Information card for entry 7206280

7206279 << 7206280 >> 7206281

Preview

Coordinates	7206280.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H46 F5 I N2 O9
Calculated formula	C42 H46 F5 I N2 O9
Title of publication	Dimeric self-association of an isophthalamide macrocycle in solution and the solid state
Authors of publication	Serpell, Christopher J.; Thomas, Owen; Odell, Barbara; Claridge, Timothy D. W.; Chall, Ricky; Thompson, Amber L.; Beer, Paul D.
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	14
Pages of publication	4586
a	50.61 ± 0.03 Å
b	9.703 ± 0.006 Å
c	19.082 ± 0.011 Å
α	90°
β	110.46 ± 0.006°
γ	90°
Cell volume	8779 ± 9 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1126
Residual factor for significantly intense reflections	0.0917
Weighted residual factors for all reflections	0.1154
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	1.2305
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7206280.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206280.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206280.cif
23588	2011-08-09	../uploads/cif-deposit/cod/cif Adding structures of 7206275, 7206276, 7206277, 7206278, 7206279, 7206280, 7206281, 7206282 via cif-deposit CGI script.	7206280.cif