Crystallography Open Database

Information card for entry 7242504

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Structure parameters

Formula	C88 H88 O12
Calculated formula	C88 H88 O12
SMILES	c1(cccc2c1cccc2)c1cc2c(c(c1)Cc1cc(c3cccc4c3cccc4)cc(c1OCCOC)Cc1cc(c3cccc4c3cccc4)cc(c1OCCOC)Cc1cc(c3cccc4c3cccc4)cc(c1OCCOC)C2)OCCOC.C1COCCO1.C1COCCO1
Title of publication	A fluorescent calix[4]arene with naphthalene units at the upper rim exhibits long fluorescence emission lifetime without fluorescence quenching
Authors of publication	Takahashi, Masaki; Tsuji, Naoya; Yazaki, Kohei; Sei, Yoshihisa; Obata, Makoto
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	19
Pages of publication	11651 - 11654
a	13.8913 ± 0.0019 Å
b	29.698 ± 0.004 Å
c	17.353 ± 0.002 Å
α	90°
β	104.522 ± 0.002°
γ	90°
Cell volume	6930.2 ± 1.6 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1188
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.197
Weighted residual factors for all reflections included in the refinement	0.2251
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7242504.cif
263237	2021-03-23	cif/ Adding structures of 7242504 via cif-deposit CGI script.	7242504.cif