Crystallography Open Database

Information card for entry 4117846

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Structure parameters

Formula	C15 H21 N3 O5
Calculated formula	C15 H21 N3 O5
SMILES	C1COC(=N1)c1cc(cc(C2=NCCO2)n1)OCCOCC.O
Title of publication	A Water-Soluble Pybox Derivative and Its Highly Luminescent Lanthanide Ion Complexes
Authors of publication	Ana de Bettencourt-Dias; Patrick S. Barber; Sebastian Bauer
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	6987 - 6994
a	6.0936 ± 0.0001 Å
b	20.5265 ± 0.0004 Å
c	12.0548 ± 0.0002 Å
α	90°
β	90.614 ± 0.001°
γ	90°
Cell volume	1507.73 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4117846.cif
178949	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/78.	4117846.cif
74972	2013-03-05	cif/ Adding structures of 4117846 via cif-deposit CGI script.	4117846.cif