Crystallography Open Database

Information card for entry 7214762

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Structure parameters

Formula	C54 H80 N2 O6
Calculated formula	C54 H80 N2 O6
SMILES	C(N(Cc1cc(cc(c1O)C)C(C)(C)C)CCOCCOCCN(Cc1c(c(cc(c1)C(C)(C)C)C)O)Cc1cc(cc(c1O)C)C(C)(C)C)c1c(c(cc(c1)C(C)(C)C)C)O
Title of publication	Alkyl and diether bridged N,N,N′,N′-tetra(2-hydroxybenzyl)diamines: effects of hydrogen bonding on structure and solubility
Authors of publication	Riisiö, Antti; Hänninen, Mikko M.; Sillanpää, Reijo
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	21
Pages of publication	7258
a	26.531 ± 0.005 Å
b	8.089 ± 0.0016 Å
c	25.787 ± 0.005 Å
α	90°
β	114.46 ± 0.03°
γ	90°
Cell volume	5037 ± 2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
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	0.1039
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1509
Weighted residual factors for all reflections included in the refinement	0.1661
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7214762.cif
180478	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 7/21/47.	7214762.cif
110964	2014-04-20	cif/ Adding structures of 7214759, 7214760, 7214761, 7214762, 7214763 via cif-deposit CGI script.	7214762.cif