Crystallography Open Database

Information card for entry 4120080

4120079 << 4120080 >> 4120081

Preview

Coordinates	4120080.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C199.5 H259.5 Cl58.5 N12 O12
Calculated formula	C200.15 H258.75 Cl58.2 N12 O12
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	33.479 ± 0.003 Å
b	33.479 ± 0.003 Å
c	42.914 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	48100 ± 8 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.1448
Residual factor for significantly intense reflections	0.1282
Weighted residual factors for significantly intense reflections	0.3268
Weighted residual factors for all reflections included in the refinement	0.3497
Goodness-of-fit parameter for all reflections included in the refinement	1.529
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.	4120080.cif
105614	2014-03-12	cif/ Adding structures of 4120080 via cif-deposit CGI script.	4120080.cif