Crystallography Open Database

Information card for entry 7220272

7220271 << 7220272 >> 7220273

Preview

Coordinates	7220272.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C-methyl tetramethoxy resorcinarene bis-crown-5 acetonitrile solvate
Chemical name	C-methyl tetramethoxy resorcinarene bis-crown-5 acetonitrile solvate
Formula	C54 H71 N O14
Calculated formula	C54 H71 N O14
Title of publication	Influence of lower rim C-methyl group on crystal forms and metal complexation of resorcinarene bis-crown-5
Authors of publication	Helttunen, Kaisa; Tero, Tiia-Riikka; Nissinen, Maija
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	19
Pages of publication	3667
a	8.9268 ± 0.0003 Å
b	14.4126 ± 0.0007 Å
c	20.6525 ± 0.0011 Å
α	85.264 ± 0.002°
β	85.152 ± 0.002°
γ	73.771 ± 0.003°
Cell volume	2537.3 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 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	0.0809
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1215
Weighted residual factors for all reflections included in the refinement	0.1393
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
138556 (current)	2015-06-07	cif/ Updating files of 7220270, 7220271, 7220272, 7220273, 7220274, 7220275, 7220276, 7220277, 7220278, 7220279 Original log message: Adding full bibliography for 7220270--7220279.cif.	7220272.cif
135815	2015-05-09	cif/ Adding structures of 7220270, 7220271, 7220272, 7220273, 7220274, 7220275, 7220276, 7220277, 7220278, 7220279 via cif-deposit CGI script.	7220272.cif