Crystallography Open Database

Information card for entry 4508808

Preview

Coordinates	4508808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73 H88 N18 O7
Calculated formula	C73 H87 N18 O7
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	24.905 ± 0.008 Å
b	11.351 ± 0.004 Å
c	12.511 ± 0.004 Å
α	90°
β	90.066 ± 0.012°
γ	90°
Cell volume	3537 ± 2 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	0.0582
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
179624 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/88.	4508808.cif
96943	2014-01-29	cif/ Adding structures of 4508808 via cif-deposit CGI script.	4508808.cif