Crystallography Open Database

Information card for entry 4508810

Preview

Coordinates	4508810.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H28.6 N6 O2.31
Calculated formula	C24 H28 N6 O2.30667
Title of publication	Helical or Polar Guest-DependentZ‘ = 1.5 orZ‘ = 2 Forms of a Sterically Hindered Bis(urea) Clathrate
Authors of publication	Todd, Adam M.; Anderson, Kirsty M.; Byrne, Peter; Goeta, Andrés E.; Steed, Jonathan W.
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	8
Pages of publication	1750
a	25.306 ± 0.003 Å
b	11.1907 ± 0.0011 Å
c	12.347 ± 0.0013 Å
α	90°
β	90.41 ± 0.002°
γ	90°
Cell volume	3496.5 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
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.	4508810.cif
96945	2014-01-29	cif/ Adding structures of 4508810 via cif-deposit CGI script.	4508810.cif