Crystallography Open Database

Information card for entry 1549602

Preview

Coordinates	1549602.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(I4F16cb)2(bpe)
Chemical name	rctt-tetrakis-(4-iodo-2,3,5,6-tetrafluorophenyl)cyclobutane, trans-1,2-bis-(4-pyridyl)-ethene
Formula	C52 H24 F16 I4 N4
Calculated formula	C52 H24 F16 I4 N4
Title of publication	Structural flexibility of halogen bonds showed in a single-crystal-to-single-crystal [2+2] photodimerization
Authors of publication	Sinnwell, Michael A.; Blad, Jared N.; Thomas, Logan R.; MacGillivray, Leonard R.
Journal of publication	IUCrJ
Year of publication	2018
Journal volume	5
Journal issue	4
a	13.0184 ± 0.0013 Å
b	9.7153 ± 0.001 Å
c	19.986 ± 0.002 Å
α	90°
β	104.649 ± 0.005°
γ	90°
Cell volume	2445.6 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298.15 K
Number of distinct elements	5
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	0.031
Residual factor for significantly intense reflections	0.0198
Weighted residual factors for significantly intense reflections	0.0408
Weighted residual factors for all reflections included in the refinement	0.046
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
208624 (current)	2018-06-25	cif/ Adding structures of 1549602, 1549603 via cif-deposit CGI script.	1549602.cif