Crystallography Open Database

Information card for entry 7228856

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Structure parameters

Common name	H6L1
Formula	C35 H42 Cl2 N2 O11
Calculated formula	C35 H42 Cl2 N2 O11
SMILES	OC(=O)c1ccc(cc1)C[NH+](Cc1ccc(cc1)C(=O)O)CCC[NH+](Cc1ccc(C(=O)O)cc1)Cc1ccc(cc1)C(=O)O.[Cl-].[Cl-].O.O.O
Title of publication	Coordination polymers from a flexible alkyldiamine-derived ligand
Authors of publication	Emerson, Adrian; Hawes, Chris Samuel; Knowles, Gregory P.; Chaffee, Alan L.; Batten, Stuart R.; Turner, David Roger
Journal of publication	CrystEngComm
Year of publication	2017
a	8.565 ± 0.0017 Å
b	10.777 ± 0.002 Å
c	37.736 ± 0.008 Å
α	90°
β	95.41 ± 0.03°
γ	90°
Cell volume	3467.7 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1453
Weighted residual factors for all reflections included in the refinement	0.1522
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228856.cif
199540	2017-08-05	cif/ Adding structures of 7228855, 7228856, 7228857 via cif-deposit CGI script.	7228856.cif