Crystallography Open Database

Information card for entry 1514348

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Structure parameters

Formula	C56 H78 N2 O17
Calculated formula	C56 H78 N2 O17
SMILES	O(c1c2Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc(OC)c(Cc6cc(OC)c(Cc(c1)c(OCC(=O)[O-])c2)cc6OC)cc5OC)cc4OC)cc3OC)CC(=O)[O-].CO.O.O.[NH3+]CCCCCCCC[NH3+]
Title of publication	Proton Transfer in Host-Guest Complexation between a Difunctional Pillar[5]arene and Alkyldiamines.
Authors of publication	Yu, Guocan; Hua, Bin; Han, Chengyou
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	9
Pages of publication	2486 - 2489
a	12.1923 ± 0.0005 Å
b	18.8559 ± 0.0008 Å
c	24.0835 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5536.7 ± 0.4 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1514348.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514348.cif
112829	2014-05-04	cif/ Updating files of 1514348, 1514349 Original log message: Adding full bibliography for 1514348--1514349.cif.	1514348.cif
109523	2014-04-16	cif/ Adding structures of 1514348 via cif-deposit CGI script.	1514348.cif