Crystallography Open Database

Information card for entry 4503002

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Structure parameters

Formula	C20 H28 Cl2 N2 O5
Calculated formula	C20 H28 Cl2 N2 O5
SMILES	[Cl-].[Cl-].OCc1ccc[n+](c1)Cc1ccc(cc1)C[n+]1cccc(c1)CO.O.O.O
Title of publication	Hydrogen-Bonded One- and Two-Dimensional Hybrid Water-Chloride Motifs
Authors of publication	Bisht, Kamal Kumar; Kathalikkattil, Amal Cherian; Suresh, Eringathodi
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	2
Pages of publication	556
a	11.0714 ± 0.0014 Å
b	15.225 ± 0.002 Å
c	13.2635 ± 0.0017 Å
α	90°
β	105.083 ± 0.002°
γ	90°
Cell volume	2158.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0587
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1234
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	4503002.cif
179561	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 4/50/30.	4503002.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4503002.cif
37817	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4503001, 4503002 via cif-deposit CGI script.	4503002.cif