Crystallography Open Database

Information card for entry 7216289

Preview

Coordinates	7216289.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H118 N2 O8
Calculated formula	C91 H112 N1.5 O8
Title of publication	Polymorphism and pseudopolymorphism in calixarenes: acetonitrile clathrates of p-But-calix[n]arenes (n = 6 and 8)
Authors of publication	Dale, Sophie H.; Elsegood, Mark R. J.; Redshaw, Carl
Journal of publication	CrystEngComm
Year of publication	2003
Journal volume	5
Journal issue	65
Pages of publication	368
a	20.1552 ± 0.0009 Å
b	22.9575 ± 0.001 Å
c	19.7543 ± 0.0009 Å
α	90°
β	112.455 ± 0.002°
γ	90°
Cell volume	8447.5 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0831
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1629
Weighted residual factors for all reflections included in the refinement	0.1783
Goodness-of-fit parameter for all reflections included in the refinement	1.134
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180493 (current)	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 7/21/62.	7216289.cif
115352	2014-06-03	cif/ Adding structures of 7216286, 7216287, 7216288, 7216289 via cif-deposit CGI script.	7216289.cif