Crystallography Open Database

Information card for entry 7153246

Preview

Coordinates	7153246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H135 N16 O22.5 S0.5
Calculated formula	C87 H135 N16 O22.5 S0.5
Title of publication	Carbamate complexation by urea-based receptors: studies in solution and the solid state.
Authors of publication	Edwards, Peter R.; Hiscock, Jennifer R.; Gale, Philip A.; Light, Mark E.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2010
Journal volume	8
Journal issue	1
Pages of publication	100 - 106
a	12.626 ± 0.007 Å
b	14.165 ± 0.009 Å
c	27.564 ± 0.017 Å
α	84.204 ± 0.01°
β	77.246 ± 0.008°
γ	72.121 ± 0.009°
Cell volume	4573 ± 5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0854
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1813
Weighted residual factors for all reflections included in the refinement	0.1936
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
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.	7153246.cif
92496	2014-01-12	cif/ Adding structures of 7153246 via cif-deposit CGI script.	7153246.cif