Crystallography Open Database

Information card for entry 7227268

Preview

Coordinates	7227268.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 F4 I2 N6 O2
Calculated formula	C22 H18 F4 I2 N6 O2
SMILES	C1(=O)NCc2cccc(CNC(=O)NCc3nc(CN1)ccc3)n2.Ic1c(F)c(F)c(I)c(F)c1F
Title of publication	Pillars of assembled pyridyl bis-urea macrocycles: a robust synthon to organize diiodotetrafluorobenzenes
Authors of publication	Som, Bozumeh; Salpage, Sahan R.; Son, Juno; Gu, Bing; Karakalos, Stavros G.; Smith, Mark D.; Shimizu, Linda S.
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	3
Pages of publication	484
a	4.5613 ± 0.0005 Å
b	10.2296 ± 0.0011 Å
c	13.7303 ± 0.0015 Å
α	80.28 ± 0.003°
β	83.693 ± 0.003°
γ	87.814 ± 0.003°
Cell volume	627.52 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0313
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0416
Weighted residual factors for all reflections included in the refinement	0.0428
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191565 (current)	2017-02-04	cif/ Updating files of 7227268, 7227269, 7227270 Original log message: Adding full bibliography for 7227268--7227270.cif.	7227268.cif
189134	2016-12-15	cif/ Adding structures of 7227268, 7227269, 7227270 via cif-deposit CGI script.	7227268.cif