Crystallography Open Database

Information card for entry 7208086

7208085 << 7208086 >> 7208087

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Structure parameters

Formula	C30 H27 N3 O6
Calculated formula	C30 H27 N3 O6
SMILES	c1(ccc(c2cc(c3ccc(cc3)O)cc(c3ccc(cc3)O)c2)cc1)O.COc1nc(nc(n1)OC)OC
Title of publication	Layer-by-layer assembly of supramolecular hexagonal blocks driven by CH–π and π–π interactions
Authors of publication	Naseer, Muhammad Moazzam; Hameed, Shahid
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	13
Pages of publication	4247
a	17.693 ± 0.003 Å
b	17.693 ± 0.003 Å
c	13.907 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	3770.2 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0701
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7208086.cif
180411	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/80.	7208086.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208086.cif
62788	2012-07-09	cif/ Adding structures of 7208086 via cif-deposit CGI script.	7208086.cif