Crystallography Open Database

Information card for entry 3500002

Preview

Coordinates	3500002.cif

Structure parameters

Formula	C10 H18 Mg N8 O8
Calculated formula	C10 H18 Mg N8 O8
SMILES	[OH2][Mg]([OH2])([OH2])([OH2])[OH2].[O-]c1ccn2ncnc2n1
Authors of publication	Mohammad Abul Haj; Miguel Quirós; Juan M. Salas
Journal of publication	Personal communication to COD
Year of publication	2011
a	11.8698 ± 0.0012 Å
b	5.6782 ± 0.001 Å
c	12.9832 ± 0.0013 Å
α	90°
β	107.681 ± 0.011°
γ	90°
Cell volume	833.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.2879
Residual factor for significantly intense reflections	0.1289
Weighted residual factors for significantly intense reflections	0.2397
Weighted residual factors for all reflections included in the refinement	0.3358
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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
176722 (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 3.	3500002.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	3500002.cif
22786	2011-07-20	../uploads/cif-deposit/cod/cif Adding structures of 3500002 via cif-deposit CGI script.	3500002.cif