Crystallography Open Database

Information card for entry 7113446

Preview

Coordinates	7113446.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Calix[5]arene:C70
Formula	C105 H30 O5
Calculated formula	C105 H30 O5
Title of publication	Association and orientation of C70 on complexation with calix[5]arene
Authors of publication	Atwood, Jerry L.; Barbour, Leonard J.; Heaven, Michael W.; Raston, Colin L.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	18
Pages of publication	2270 - 2271
a	19.71 ± 0.003 Å
b	14.582 ± 0.002 Å
c	20.427 ± 0.003 Å
α	90°
β	104.525 ± 0.002°
γ	90°
Cell volume	5683.3 ± 1.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.184
Residual factor for significantly intense reflections	0.1492
Weighted residual factors for significantly intense reflections	0.4027
Weighted residual factors for all reflections included in the refinement	0.4357
Goodness-of-fit parameter for all reflections included in the refinement	1.695
Diffraction radiation wavelength	0.686 Å
Diffraction radiation type	Synchrotron
Duplicate of	7104784
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
210690 (current)	2018-09-10	cif/7/ Updating bibliography in entries 7104784, 7113446. Marking entry 7113446 as a duplicate of entry 7104784.	7113446.cif
180248	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/34.	7113446.cif
115069	2014-06-02	cif/ Adding structures of 7113446 via cif-deposit CGI script.	7113446.cif