Crystallography Open Database

Information card for entry 4037590

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Structure parameters

Formula	C46 H30 O4
Calculated formula	C46 H30 O4
SMILES	c1c2ccc3c1c1cc(ccc1C14C3(OCCO1)OCCO4)c1cc3c(cc1)ccc1c3cc(cc1)c1cc3c(cc1)ccc1c3cc2cc1
Title of publication	Fluorescence enhancement of aromatic macrocycles by lowering excited singlet state energies.
Authors of publication	Ikemoto, Koki; Tokuhira, Toshiki; Uetani, Akari; Harabuchi, Yu; Sato, Sota; Maeda, Satoshi; Isobe, Hiroyuki
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	7.3 ± 0.0015 Å
b	13.91 ± 0.003 Å
c	14.63 ± 0.003 Å
α	89.86 ± 0.03°
β	87.29 ± 0.03°
γ	81.82 ± 0.03°
Cell volume	1468.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.85 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037590.cif
242384	2019-11-26	cif/ Adding structures of 4037590 via cif-deposit CGI script.	4037590.cif