Crystallography Open Database

Information card for entry 4038012

Preview

Coordinates	4038012.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,4,6,8-Tetra(n-heptyl)-3^4^,3^6^,7^4^,7^6^-tetramethoxy- 1,3,5,7(1,3)-tetrabenzenacyclooctaphane-1^4^,1^6^,5^4^,5^6^-tetrol
Formula	C60.5 H90 O8.5
Calculated formula	C60.5 H90 O8.5
Title of publication	One-Step Synthesis of <i>C</i><sub>2v</sub>-Symmetric Resorcin[4]arene Tetraethers.
Authors of publication	Smith, Jordan N.; Brind, Thomasin K.; Petrie, Simon B.; Grant, Mikaela S.; Lucas, Nigel T.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	6
Pages of publication	4574 - 4580
a	15.8596 ± 0.0007 Å
b	18.1191 ± 0.0008 Å
c	20.983 ± 0.0009 Å
α	101.411 ± 0.004°
β	95.612 ± 0.004°
γ	107.98 ± 0.004°
Cell volume	5539.7 ± 0.5 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.1169
Residual factor for significantly intense reflections	0.0795
Weighted residual factors for significantly intense reflections	0.2143
Weighted residual factors for all reflections included in the refinement	0.2547
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
250090 (current)	2020-04-04	cif/ Updating files of 4038011, 4038012, 4038013, 4038014 Original log message: Adding full bibliography for 4038011--4038014.cif.	4038012.cif
248685	2020-03-04	cif/ Adding structures of 4038011, 4038012, 4038013, 4038014 via cif-deposit CGI script.	4038012.cif