Crystallography Open Database

Information card for entry 4120081

4120080 << 4120081 >> 4120082

Preview

Coordinates	4120081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H146 Br12 Cl36 N12 O13
Calculated formula	C108 H144 Br12 Cl36 N12 O13
Title of publication	Dodecaamide Cages: Organic 12-Arm Building Blocks for Supramolecular Chemistry
Authors of publication	Jamie L. Culshaw; Ge Cheng; Marc Schmidtmann; Tom Hasell; Ming Liu; Dave J. Adams; Andrew I. Cooper
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	10007 - 10010
a	20.3301 ± 0.0007 Å
b	20.3301 ± 0.0007 Å
c	20.3301 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	8402.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	218
Hermann-Mauguin space group symbol	P -4 3 n
Hall space group symbol	P -4n 2 3
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
178977 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/00.	4120081.cif
105616	2014-03-12	cif/ Adding structures of 4120081 via cif-deposit CGI script.	4120081.cif