Crystallography Open Database

Information card for entry 4334789

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Structure parameters

Formula	C17 H14 Cl2 N4 O8
Calculated formula	C17 H14 Cl2 N4 O8
Title of publication	A Polyaromatic Terdentate Binding Unit with Fused 5,6-Membered Chelates for Complexing s-, p-, d-, and f-Block Cations
Authors of publication	Thi Nhu Y Hoang; Marie Humbert-Droz; Thibault Dutronc; Laure Guénée; Céline Besnard; Claude Piguet
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	5570 - 5580
a	21.8972 ± 0.001 Å
b	15.3474 ± 0.0003 Å
c	15.1806 ± 0.0007 Å
α	90°
β	130.218 ± 0.008°
γ	90°
Cell volume	3895.6 ± 0.5 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0654
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1729
Weighted residual factors for all reflections included in the refinement	0.1761
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4334789.cif
179450	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/47.	4334789.cif
100662	2014-02-06	cif/ Adding structures of 4334789 via cif-deposit CGI script.	4334789.cif