Crystallography Open Database

Information card for entry 4507477

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Structure parameters

Formula	C21 H28 N8 O7
Calculated formula	C21 H28 N8 O7
Title of publication	Molecular Networks Created by Charge-Assisted Hydrogen Bonding in Carboxylate Salts of a Bis(amidine)
Authors of publication	Lie, Sharon; Maris, Thierry; Malveau, Cédric; Beaudoin, Daniel; Helzy, Fatima; Wuest, James D.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	5
Pages of publication	1872
a	18.2469 ± 0.0006 Å
b	13.187 ± 0.0005 Å
c	18.6203 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4480.5 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4507477.cif
179610	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 4/50/74.	4507477.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4507477.cif
85526	2013-05-07	cif/ Adding structures of 4507477 via cif-deposit CGI script.	4507477.cif