Crystallography Open Database

Information card for entry 4135212

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Structure parameters

Formula	C53 H63 N O10
Calculated formula	C53 H63 N O10
SMILES	O=C1C=C2Cc3c(OCC)cc(Cc4c(OCC)cc(Cc5c(OCC)cc(Cc6c(OCC)cc(CC1=CC2=O)c(OCC)c6)c(OCC)c5)c(OCC)c4)c(OCC)c3.N#CC
Title of publication	Transformation of Nonporous Adaptive Pillar[4]arene[1]quinone Crystals into Fluorescent Crystals via Multi-Step Solid-Vapor Postsynthetic Modification for Fluorescence Turn-on Sensing of Ethylenediamine.
Authors of publication	Li, Errui; Jie, Kecheng; Fang, Yu; Cai, Peiyu; Huang, Feihe
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	13.482 ± 0.0006 Å
b	17.7729 ± 0.0007 Å
c	21.1215 ± 0.001 Å
α	90°
β	94.377 ± 0.004°
γ	90°
Cell volume	5046.3 ± 0.4 Å³
Cell temperature	170.6 K
Ambient diffraction temperature	170.6 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.103
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1548
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4135212.cif
255696	2020-08-28	cif/ Adding structures of 4135212 via cif-deposit CGI script.	4135212.cif