Crystallography Open Database

Information card for entry 7212976

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Structure parameters

Formula	C54 H58 O9
Calculated formula	C54 H58 O9
SMILES	O1c2c3cccc2Cc2c(OCCC)c(ccc2)Cc2cccc(c2OCCOc2ccccc2OCCOCCOc2ccccc2OCC1)Cc1cccc(C3)c1OCCC
Title of publication	Calix[4]arene dibenzocrown ethers as caesium selective extractants
Authors of publication	Kim, Jong Seung; Pang, Jin Hyun; Yu, Ill Yong; Lee, Won Ku; Suh, Il Hwan; Kim, Jong Kuk; Cho, Moon Hwan; Kim, Eun Tae; Ra, Do Young
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	1999
Journal issue	4
Pages of publication	837
a	20.979 ± 0.005 Å
b	12.7224 ± 0.0011 Å
c	17.618 ± 0.006 Å
α	90°
β	98.88 ± 0.03°
γ	90°
Cell volume	4646 ± 2 Å³
Cell temperature	283 K
Ambient diffraction temperature	283 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	0.2107
Residual factor for significantly intense reflections	0.0893
Weighted residual factors for significantly intense reflections	0.1397
Weighted residual factors for all reflections included in the refinement	0.164
Goodness-of-fit parameter for all reflections included in the refinement	1.32
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7212976.cif
180460	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/29.	7212976.cif
95086	2014-01-28	cif/ Adding structures of 7212976, 7212977 via cif-deposit CGI script.	7212976.cif