Crystallography Open Database

Information card for entry 2235265

Preview

Structure parameters

Chemical name	Di-μ-aqua-bis{diaqua[μ-4-({4-[bis(2-hydroxyethyl)amino]-6- chloro-1,3,5-triazin-2-yl}amino)benzenesulfonato]sodium(I)}
Formula	C26 H42 Cl2 N10 Na2 O16 S2
Calculated formula	C26 H42 Cl2 N10 Na2 O16 S2
SMILES	[Na]1(OS(=O)(=O)c2ccc(cc2)Nc2nc(N(CCO)CCO)nc(n2)Cl)([OH2])([OH2])[OH2][Na](OS(=O)(=O)c2ccc(cc2)Nc2nc(N(CCO)CCO)nc(n2)Cl)([OH2])([OH2])[OH2]1
Title of publication	Di-μ-aqua-bis{diaqua[μ-4-({4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl}amino)benzenesulfonato]sodium(I)}
Authors of publication	Zhang, Mei; Sun, Fu-Yu; Zhao, Gui-Zhe; Liu, Ya-Qing
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	6
Pages of publication	m847 - m848
a	7.5628 ± 0.0007 Å
b	8.6274 ± 0.0008 Å
c	15.532 ± 0.002 Å
α	97.348 ± 0.002°
β	93.363 ± 0.004°
γ	102.41 ± 0.007°
Cell volume	977.72 ± 0.18 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0971
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	0.873
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2235265.cif 2235265.hkl
181274	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/52.	2235265.cif 2235265.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2235265.cif 2235265.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2235265.cif 2235265.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2235265.cif 2235265.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2235265.cif 2235265.hkl
61949	2012-07-05	cif/ Adding structures of 2235265 via cif-deposit CGI script.	2235265.cif