Crystallography Open Database

Information card for entry 4506480

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Structure parameters

Formula	C18 H19 N3 O6 S
Calculated formula	C18 H19 N3 O6 S
SMILES	Oc1c(c2c(cc1)cccc2)CNc1[nH]c2c([nH+]1)cccc2.S(=O)(=O)([O-])O.O
Title of publication	Charge-Assisted Complexation of Anions of Different Dimensionality by Benzimidazole-Based Receptors Bearing -OH Functionality
Authors of publication	Gogoi, Abhijit; Das, Gopal
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	8
Pages of publication	4012
a	11.9549 ± 0.0013 Å
b	12.3956 ± 0.0015 Å
c	16.3123 ± 0.0019 Å
α	90°
β	121.255 ± 0.007°
γ	90°
Cell volume	2066.5 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0991
Residual factor for significantly intense reflections	0.0799
Weighted residual factors for significantly intense reflections	0.188
Weighted residual factors for all reflections included in the refinement	0.2149
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4506480.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4506480.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506480.cif
66191	2012-09-09	cif/ Adding structures of 4506472, 4506473, 4506474, 4506475, 4506476, 4506477, 4506478, 4506479, 4506480 via cif-deposit CGI script.	4506480.cif