Crystallography Open Database

Information card for entry 1515975

Preview

Coordinates	1515975.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 N6 O7
Calculated formula	C12 H16 N6 O7
SMILES	O=C(Nc1[nH+][nH]c(C)c1)Nc1cc(N(=O)=O)ccc1.O=N(=O)[O-].OC
Title of publication	Anion tuning of the rheology, morphology and gelation of a low molecular weight salt hydrogelator
Authors of publication	Lloyd, Gareth O.; Steed, Jonathan W.
Journal of publication	Soft Matter
Year of publication	2011
Journal volume	7
Journal issue	1
Pages of publication	75
a	7.6261 ± 0.0003 Å
b	25.9299 ± 0.0011 Å
c	16.0689 ± 0.0007 Å
α	90°
β	98.908 ± 0.002°
γ	90°
Cell volume	3139.2 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1333
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1458
Weighted residual factors for all reflections included in the refinement	0.1777
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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.	1515975.cif
129076	2014-12-26	Fixing formulae and Z values for several entries	1515975.cif
112874	2014-05-06	cif/ Adding structures of 1515969, 1515970, 1515971, 1515972, 1515973, 1515974, 1515975 via cif-deposit CGI script.	1515975.cif