Crystallography Open Database

Information card for entry 1551749

Preview

Coordinates	1551749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H48 N19 Na O4 S2
Calculated formula	C33 H48 N19 Na O4 S2
SMILES	s1nc(C)nc1/N=N/c1c(C(C)(C)C)[n]2n(c1N)C1N([Na]23([OH2])[O]=C2N(CCC2)C)C(=NC(=O)N=1)n1[n]3c(c(/N=N/c2snc(n2)C)c1N)C(C)(C)C.O=C1N(CCC1)C
Title of publication	Crystal Structure of (2,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-1H-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido}N-methyl-2-pyrrolidone(water)sodium N-methyl-2-pyrrolidone monosolvate
Authors of publication	SHIBATA, Hiroki; MIZUGUCHI, Jin
Journal of publication	X-ray Structure Analysis Online
Year of publication	2010
Journal volume	26
Pages of publication	63
a	12.11 ± 0.0008 Å
b	13.7781 ± 0.0009 Å
c	14.6695 ± 0.0009 Å
α	63.125 ± 0.003°
β	89.298 ± 0.003°
γ	73.534 ± 0.003°
Cell volume	2074.4 ± 0.2 Å³
Cell temperature	93.1 K
Ambient diffraction temperature	93.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.1494
Weighted residual factors for all reflections included in the refinement	0.4105
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
216361 (current)	2019-06-20	cif/ Adding structures of 1551749 via cif-deposit CGI script.	1551749.cif