Crystallography Open Database

Information card for entry 1561622

Preview

Structure parameters

Formula	C40 H22 N8 O4 Sr
Calculated formula	C40 H22 N8 O4 Sr
SMILES	c1nc3c(c4c(c5c3nccc5)[nH]c(n4)c2ccc(cc2)C(=O)[O-])cc1.[Sr+2].c1ccc2c(c3c(cccn3)c3[nH]c(nc23)c2ccc(cc2)C(=O)[O-])n1
Title of publication	Honeycomb-shaped coordination polymers based on the self-assembly of long flexible ligands and alkaline-earth ions
Authors of publication	Lian, Chen; Liu, Liu; Guo, Xu; Long, Yinshuang; Jia, Shanshan; Li, Huanhuan; Yang, Lirong
Journal of publication	Journal of Solid State Chemistry
Year of publication	2016
Journal volume	233
Pages of publication	229 - 235
a	18.0519 ± 0.0011 Å
b	11.7574 ± 0.0007 Å
c	15.2235 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3231.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1301
Weighted residual factors for all reflections included in the refinement	0.1364
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1561622.cif
264017	2021-04-09	cif/ Adding structures of 1561621, 1561622 via cif-deposit CGI script.	1561622.cif