Crystallography Open Database

Information card for entry 7214344

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Structure parameters

Formula	C40 H50 Cl2 N4 O10
Calculated formula	C40 H50 Cl2 N4 O10
SMILES	C1CN(CC[NH+](CCN(CC[NH+]1Cc1ccc(cc1)C(=O)O)Cc1ccc(cc1)C(=O)O)Cc1ccc(cc1)C(=O)O)Cc1ccc(cc1)C(=O)O.O.[Cl-].O.[Cl-]
Title of publication	Self-assembly of discrete and polymeric metallosupramolecular architectures from cyclen-derived ligands
Authors of publication	Hawes, Chris S.; Batten, Stuart R.; Turner, David R.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	18
Pages of publication	3737
a	21.933 ± 0.004 Å
b	8.719 ± 0.0017 Å
c	20.64 ± 0.004 Å
α	90°
β	101.83 ± 0.03°
γ	90°
Cell volume	3863.2 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.1374
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.7108 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7214344.cif
180474	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/43.	7214344.cif
109291	2014-04-10	cif/ Adding structures of 7214343, 7214344, 7214345, 7214346, 7214347, 7214348 via cif-deposit CGI script.	7214344.cif