Crystallography Open Database

Information card for entry 7212323

Preview

Coordinates	7212323.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H51 Cl N8 O13
Calculated formula	C33 H49 Cl N8 O13
SMILES	[Cl-].O=N(=O)[O-].O1c2cc(C[NH2+]CC[NH+]3CC[NH2+]Cc4cc(OCCN(CC1)CCOc1cccc(c1)C[NH2+]CC3)ccc4)ccc2.O=N(=O)[O-].N(=O)(=O)[O-].O
Title of publication	Binding of various anions in laterally non-symmetric aza-oxa cryptands through H-bonds: characterization of water clusters of different nuclearity
Authors of publication	Das, Madhab C.; Ghosh, Sujit K.; Sen, Susan; Bharadwaj, Parimal K.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	10
Pages of publication	2967
a	9.389 ± 0.002 Å
b	24.772 ± 0.004 Å
c	16.532 ± 0.003 Å
α	90°
β	97.961 ± 0.004°
γ	90°
Cell volume	3808 ± 1.2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1006
Residual factor for significantly intense reflections	0.0754
Weighted residual factors for significantly intense reflections	0.1757
Weighted residual factors for all reflections included in the refinement	0.2233
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180454 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/23.	7212323.cif
92830	2014-01-12	cif/ Adding structures of 7212319, 7212320, 7212321, 7212322, 7212323, 7212324 via cif-deposit CGI script.	7212323.cif