Crystallography Open Database

Information card for entry 7218804

Preview

Coordinates	7218804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H55 N0 O37
Calculated formula	C59 H55 O36.926
Title of publication	Solid-state assembly of carboxylic acid substituted pillar[5]arene and its host‒guest complex with tetracaine
Authors of publication	Danylyuk, Oksana; Sashuk, Volodymyr
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	4
Pages of publication	719
a	12.7515 ± 0.0007 Å
b	13.5858 ± 0.0007 Å
c	21.4957 ± 0.0014 Å
α	107.207 ± 0.005°
β	99.278 ± 0.005°
γ	103.727 ± 0.005°
Cell volume	3346.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.096
Residual factor for significantly intense reflections	0.084
Weighted residual factors for significantly intense reflections	0.2469
Weighted residual factors for all reflections included in the refinement	0.2611
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
180519 (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 7/21/88.	7218804.cif
133136	2015-03-06	cif/ Updating files of 7218804, 7218805 Original log message: Adding full bibliography for 7218804--7218805.cif.	7218804.cif
127534	2014-11-20	cif/ Adding structures of 7218804, 7218805 via cif-deposit CGI script.	7218804.cif