Crystallography Open Database

Information card for entry 1506827

Preview

Coordinates	1506827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H10 N O3
Calculated formula	C9 H10 N O3
Title of publication	Density Functional Calculations, Synthesis, and Characterization on Two Novel Quadruple Hydrogen-Bonded Supramolecular Complexes
Authors of publication	Jian, Fang F.; Zhao, Pu S.; Yu, Qing; Wang, Qing X.; Jiao, Kui
Journal of publication	The Journal of Physical Chemistry A
Year of publication	2004
Journal volume	108
Journal issue	24
Pages of publication	5258
a	8.8436 ± 0.0018 Å
b	5.3476 ± 0.0011 Å
c	18.839 ± 0.004 Å
α	90°
β	99.62 ± 0.03°
γ	90°
Cell volume	878.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0801
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1456
Weighted residual factors for all reflections included in the refinement	0.1584
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506827.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506827.cif
51466	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506827 via cif-deposit CGI script.	1506827.cif