Crystallography Open Database

Information card for entry 4506478

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Structure parameters

Formula	C22 H23 N3 O5
Calculated formula	C22 H23 N3 O5
SMILES	c12c(c(ccc2cccc1)O)CNc1[nH]c2c(cccc2)[nH+]1.[O-]C(=O)C.C(=O)(C)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	20.5488 ± 0.0008 Å
b	8.7943 ± 0.0004 Å
c	22.5893 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4082.2 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1046
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1505
Goodness-of-fit parameter for all reflections included in the refinement	0.953
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4506478.cif
179600	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/64.	4506478.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506478.cif
66191	2012-09-09	cif/ Adding structures of 4506472, 4506473, 4506474, 4506475, 4506476, 4506477, 4506478, 4506479, 4506480 via cif-deposit CGI script.	4506478.cif