Crystallography Open Database

Information card for entry 4135211

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Structure parameters

Formula	C57 H80 N6 O10
Calculated formula	C57 H80 N6 O10
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	18.7932 ± 0.0011 Å
b	12.7208 ± 0.0006 Å
c	24.3108 ± 0.0013 Å
α	90°
β	100.886 ± 0.002°
γ	90°
Cell volume	5707.3 ± 0.5 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170.01 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1764
Residual factor for significantly intense reflections	0.0974
Weighted residual factors for significantly intense reflections	0.2821
Weighted residual factors for all reflections included in the refinement	0.3422
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
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.	4135211.cif
255695	2020-08-28	cif/ Adding structures of 4135211 via cif-deposit CGI script.	4135211.cif