Crystallography Open Database

Information card for entry 7224962

Preview

Coordinates	7224962.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H70 Cl6 O8
Calculated formula	C70 H70 Cl6 O8
SMILES	O1c2c3cccc2Cc2c(O)c(Cc4c(OCCCCCCOc5c6cccc5Cc5c(O)c(Cc7c(OCCCCCC1)c(ccc7)Cc1c(O)c(C6)ccc1)ccc5)c(ccc4)Cc1c(O)c(ccc1)C3)ccc2.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Synthesis and recognition properties of calix[4]arene semitubes as ditopic hosts for N-alkylpyridinium ion pairs
Authors of publication	Vita, Francesco; Vorti, Michela; Orlandini, Guido; Zanichelli, Valeria; Massera, Chiara; Ugozzoli, Franco; Arduini, Arturo; Secchi, Andrea
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	26
Pages of publication	5017
a	15.114 ± 0.001 Å
b	19.254 ± 0.001 Å
c	12.036 ± 0.001 Å
α	103.109 ± 0.008°
β	104.063 ± 0.008°
γ	102.422 ± 0.007°
Cell volume	3170.8 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1585
Residual factor for significantly intense reflections	0.1087
Weighted residual factors for significantly intense reflections	0.3134
Weighted residual factors for all reflections included in the refinement	0.3501
Goodness-of-fit parameter for all reflections included in the refinement	1.119
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185195 (current)	2016-08-07	cif/ Updating files of 7224962, 7224963 Original log message: Adding full bibliography for 7224962--7224963.cif.	7224962.cif
182225	2016-04-21	cif/ Adding structures of 7224962, 7224963 via cif-deposit CGI script.	7224962.cif