Crystallography Open Database

Information card for entry 7206279

7206278 << 7206279 >> 7206280

Preview

Coordinates	7206279.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36.5 H47 Cl N2 O9
Calculated formula	C36.5 H47 Cl 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	8.8442 ± 0.0001 Å
b	18.9677 ± 0.0002 Å
c	23.0861 ± 0.0003 Å
α	108.763 ± 0.0004°
β	90.3014 ± 0.0004°
γ	102.059 ± 0.0005°
Cell volume	3575.06 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1256
Residual factor for significantly intense reflections	0.0885
Weighted residual factors for all reflections	0.2828
Weighted residual factors for significantly intense reflections	0.232
Weighted residual factors for all reflections included in the refinement	0.2828
Goodness-of-fit parameter for all reflections included in the refinement	0.9709
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
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.	7206279.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206279.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206279.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.	7206279.cif